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N-[(2-chlorophenyl)methyl]-3-[1-[(2-cyanophenyl)methyl]-2,,4-dioxoqui

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摘 要: N-[(2-chlorophenyl)methyl]-3-[1-[(2-cyanophenyl)methyl]-2,,4-dioxoquinazolin-3-yl]propanamide,Canonical SMILES: C1=CC=C(C(=C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4C#N)Cl,InChI: InChI=1/C26H21ClN4O3/c27-22-11-5-3-8-19(22)16-29-24(32)13-14-30
[Synonyms]

[Structure]
 N-[(2-chlorophenyl)methyl]-3-[1-[(2-cyanophenyl)methyl]-2,,4-dioxoqui

[ Properties Computed from Structure]
Molecular Weight472.92294 [g/mol]
Molecular FormulaC26H21ClN4O3
XLogP3.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count2
Exact Mass472.130218
MonoIsotopic Mass472.130218
Topological Polar Surface Area93.5
Heavy Atom Count34
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(2-chlorophenyl)methyl]-3-[1-[(2-cyanophenyl)methyl]-2,
4-dioxoquinazolin-3-yl]propanamide
Canonical SMILES: C1=CC=C(C(=C1)CNC(=O)CCN2C(=O)C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4C#N)Cl
InChI: InChI=1/C26H21ClN4O3/c27-22-11-5-3-8-19(22)16-29-24(32)13-14-30-25(33)
21-10-4-6-12-23(21)31(26(30)34)17-20-9-2-1-7-18(20)15-28/h1-12H,13-14,
16-17H2,(H,29,32)/f/h29H

 
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