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N-[(2-chlorophenyl)methyl]-3-[2,4-dioxo-1-[(2,4,,6-trimethylphenyl)me

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摘 要: N-[(2-chlorophenyl)methyl]-3-[2,4-dioxo-1-[(2,4,,6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide,Canonical SMILES: CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CCC(=O)NCC4=CC=CC=C4Cl)C,InChI: InChI=1/C28H28ClN3O3/c1-18-14-19(2)23(20(3)15-18)17-3
[Synonyms]

[Structure]
 N-[(2-chlorophenyl)methyl]-3-[2,4-dioxo-1-[(2,4,,6-trimethylphenyl)me

[ Properties Computed from Structure]
Molecular Weight489.99322 [g/mol]
Molecular FormulaC28H28ClN3O3
XLogP5.4
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count2
Exact Mass489.181919
MonoIsotopic Mass489.181919
Topological Polar Surface Area69.7
Heavy Atom Count35
Formal Charge0
Complexity765
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-[2,4-dioxo-1-[(2,4,
6-trimethylphenyl)methyl]quinazolin-3-yl]propanamide
Canonical SMILES: CC1=CC(=C(C(=C1)C)CN2C3=CC=CC=C3C(=O)N(C2=O)CCC(=O)NCC4=CC=CC=C4Cl)C
InChI: InChI=1/C28H28ClN3O3/c1-18-14-19(2)23(20(3)15-18)17-32-25-11-7-5-9-22
(25)27(34)31(28(32)35)13-12-26(33)30-16-21-8-4-6-10-24(21)29/h4-11,
14-15H,12-13,16-17H2,1-3H3,(H,30,33)/f/h30H

 
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