1-[(4-methylphenyl)amino]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide

• ChemBase编号: 699785
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H24N4O2/c1-15-8-10-16(11-9-15)26-22(12-4-5-13-22)21(28)23-14-19-24-18-7-3-2-6-17(18)20(27)25-19/h2-3,6-11,26H,4-5,12-14H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: FUYYOMCFTCRSEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)amino]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)amino]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclopentane-1-carboxamide
• 别名: 1-[(4-methylphenyl)amino]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.653124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9106557
• LogD (pH = 7.4): 2.909681
• Log P: 2.9117806
• 摩尔折射率: 111.3803 cm^3
• 极化性: 40.849537 Å^3
• 极化表面积: 82.59 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: 3
• 质子供体: 3
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5