{[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 314157
• 分子式: C25H26N2O3S
• 平均质量: 434.55054
• 单一同位素质量: 434.1664137
• SMILES: n1c2c(cc(c1c1cc(OC)ccc1)CNC(c1sccc1)C)c(ccc2OC)OC
• Canonical SMILES: COc1cccc(c1)c1nc2c(OC)ccc(c2cc1CNC(c1cccs1)C)OC
• InChI: InChI=1S/C25H26N2O3S/c1-16(23-9-6-12-31-23)26-15-18-14-20-21(29-3)10-11-22(30-4)25(20)27-24(18)17-7-5-8-19(13-17)28-2/h5-14,16,26H,15H2,1-4H3
• InChIKey: QKILCHVJMQUPEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[5,8-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}[1-(thiophen-2-yl)ethyl]amine
• 别名: N-{[5,8-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-1-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2885067
• LogD (pH = 7.4): 3.7935262
• Log P: 5.303241
• 摩尔折射率: 123.3024 cm^3
• 极化性: 50.789227 Å^3
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -4.37
• 极化表面积: 52.61 Å^2
• 可自由旋转的化学键: 5