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

• ChemBase编号: 368162
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)c1cc(NC(=O)C2CC2)c(cc1)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c1-12-6-7-14(10-17(12)24-20(27)13-8-9-13)19(26)22-11-18-23-16-5-3-2-4-15(16)21(28)25-18/h2-7,10,13H,8-9,11H2,1H3,(H,22,26)(H,24,27)(H,23,25,28)
• InChIKey: QXKOOAXXDDKJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-4-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-4-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-4-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.653072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0528138
• LogD (pH = 7.4): 2.0511658
• Log P: 2.0532596
• 摩尔折射率: 108.1673 cm^3
• 极化性: 38.87047 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.51
• LOG S: -2.38
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 5