N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase ID: 786770
• Molecular Formular: C20H19N5O3
• Molecular Mass: 377.39656
• Monoisotopic Mass: 377.14878949
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cc(N2C(=O)NCC2)ccc1)C
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(12-17-22-16-8-3-2-7-15(16)18(26)23-17)19(27)13-5-4-6-14(11-13)25-10-9-21-20(25)28/h2-8,11H,9-10,12H2,1H3,(H,21,28)(H,22,23,26)
• InChIKey: GOHOOZJZEHYPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-(2-oxo-1-imidazolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648696
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5659861
• LogD (pH = 7.4): 0.56427
• Log P: 0.5663898
• Molar Refractivity: 105.3439 cm^3
• Polarizability: 38.257915 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.77
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4