{[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine

• ChemBase编号: 356529
• 分子式: C24H25ClN4O
• 平均质量: 420.9345
• 单一同位素质量: 420.17168912
• SMILES: c1(nc2c(cc1CNCCc1c[nH]c3c1cccc3)ccc(c2)Cl)N1CCOCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CNCCc1c[nH]c2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C24H25ClN4O/c25-20-6-5-17-13-19(24(28-23(17)14-20)29-9-11-30-12-10-29)15-26-8-7-18-16-27-22-4-2-1-3-21(18)22/h1-6,13-14,16,26-27H,7-12,15H2
• InChIKey: GNILIONVDRREBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine
• IUPAC传统名: {[7-chloro-2-(morpholin-4-yl)quinolin-3-yl]methyl}[2-(1H-indol-3-yl)ethyl]amine
• 别名: N-{[7-chloro-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(1H-indol-3-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.167559
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.725121
• LogD (pH = 7.4): 2.871453
• Log P: 4.889191
• 摩尔折射率: 122.3028 cm^3
• 极化性: 49.08509 Å^3
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.02
• LOG S: -5.71
• 极化表面积: 53.18 Å^2
• 可自由旋转的化学键: 6