3-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 552985
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(C1CCCC1)C(CC)C
• Canonical SMILES: CCC(N(C1CCCC1)Cc1cc2ccccc2n(c1=O)C)C
• InChI: InChI=1S/C20H28N2O/c1-4-15(2)22(18-10-6-7-11-18)14-17-13-16-9-5-8-12-19(16)21(3)20(17)23/h5,8-9,12-13,15,18H,4,6-7,10-11,14H2,1-3H3
• InChIKey: XJFZVEMKTCHMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(butan-2-yl)(cyclopentyl)amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[cyclopentyl(sec-butyl)amino]methyl}-1-methylquinolin-2-one
• 别名: 3-{[sec-butyl(cyclopentyl)amino]methyl}-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45549792
• LogD (pH = 7.4): 1.1360193
• Log P: 3.9353416
• 摩尔折射率: 96.3583 cm^3
• 极化性: 37.233837 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.87
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 5