N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanediamide

• ChemBase ID: 409950
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O3/c1-13-7-8-16(14(2)11-13)24-20(27)12-19(26)22-10-9-18-23-17-6-4-3-5-15(17)21(28)25-18/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,24,27)(H,23,25,28)
• InChIKey: YWZZKPWKGLPTJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanediamide
• IUPAC Traditional name: N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanediamide
• Synonyms: N-(2,4-dimethylphenyl)-N'-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2552207
• LogD (pH = 7.4): 2.257501
• Log P: 2.258543
• Molar Refractivity: 109.5966 cm^3
• Polarizability: 39.731106 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.82
• LOG S: -2.66
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6