6,7-dimethoxy-3-({[(2-methoxyphenyl)methyl]amino}methyl)-N-methyl-N-(thiophen-3-ylmethyl)quinolin-2-amine

• ChemBase编号: 660018
• 分子式: C26H29N3O3S
• 平均质量: 463.59176
• 单一同位素质量: 463.1929628
• SMILES: c1(nc2c(cc1CNCc1c(OC)cccc1)cc(c(c2)OC)OC)N(Cc1cscc1)C
• Canonical SMILES: COc1cc2cc(CNCc3ccccc3OC)c(nc2cc1OC)N(Cc1cscc1)C
• InChI: InChI=1S/C26H29N3O3S/c1-29(16-18-9-10-33-17-18)26-21(15-27-14-19-7-5-6-8-23(19)30-2)11-20-12-24(31-3)25(32-4)13-22(20)28-26/h5-13,17,27H,14-16H2,1-4H3
• InChIKey: CRKKDKIMSCJPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-({[(2-methoxyphenyl)methyl]amino}methyl)-N-methyl-N-(thiophen-3-ylmethyl)quinolin-2-amine
• IUPAC传统名: 6,7-dimethoxy-3-({[(2-methoxyphenyl)methyl]amino}methyl)-N-methyl-N-(thiophen-3-ylmethyl)quinolin-2-amine
• 别名: 6,7-dimethoxy-3-{[(2-methoxybenzyl)amino]methyl}-N-methyl-N-(3-thienylmethyl)-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6480591
• LogD (pH = 7.4): 4.4223113
• Log P: 5.148125
• 摩尔折射率: 133.69 cm^3
• 极化性: 52.35629 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.23
• LOG S: -4.37
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 7