N-{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 370834
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: n1c(c(cc2c1cc(cc2)OC)CNC1CCCC1)c1cscc1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CNC1CCCC1)c1cscc1
• InChI: InChI=1S/C20H22N2OS/c1-23-18-7-6-14-10-16(12-21-17-4-2-3-5-17)20(22-19(14)11-18)15-8-9-24-13-15/h6-11,13,17,21H,2-5,12H2,1H3
• InChIKey: ZLVPGVVEMLRJSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[7-methoxy-2-(thiophen-3-yl)quinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[7-methoxy-2-(3-thienyl)-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): 1.4721962
• LogD (pH = 7.4): 2.0290868
• Log P: 4.6997976
• 摩尔折射率: 97.9737 cm^3
• 极化性: 40.994534 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.2
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 4