[2-(2-chlorophenyl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase编号: 465020
• 分子式: C23H19ClN2O2S
• 平均质量: 422.92716
• 单一同位素质量: 422.08557654
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C23H19ClN2O2S/c24-19-4-2-1-3-15(19)5-7-25-12-18-9-17-10-21-22(28-14-27-21)11-20(17)26-23(18)16-6-8-29-13-16/h1-4,6,8-11,13,25H,5,7,12,14H2
• InChIKey: QLGUTUNGYODSPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-chlorophenyl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [2-(2-chlorophenyl)ethyl]({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: 2-(2-chlorophenyl)-N-{[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.529417
• LogD (pH = 7.4): 3.3056533
• Log P: 5.7431793
• 摩尔折射率: 115.0366 cm^3
• 极化性: 47.45111 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.81
• LOG S: -4.95
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6