N-{[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 506462
• 分子式: C23H26N2O
• 平均质量: 346.46534
• 单一同位素质量: 346.20451346
• SMILES: c1(nc2c(cc1CNC1CCCC1)cc(cc2)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2ccc(cc2cc1CNC1CCCC1)C
• InChI: InChI=1S/C23H26N2O/c1-16-11-12-21-17(13-16)14-18(15-24-19-7-3-4-8-19)23(25-21)20-9-5-6-10-22(20)26-2/h5-6,9-14,19,24H,3-4,7-8,15H2,1-2H3
• InChIKey: ONLPKHZGQCMELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[2-(2-methoxyphenyl)-6-methylquinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[2-(2-methoxyphenyl)-6-methyl-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2057636
• LogD (pH = 7.4): 2.770426
• Log P: 5.432777
• 摩尔折射率: 105.9091 cm^3
• 极化性: 44.21411 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.62
• LOG S: -4.67
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4