3-({[2-(3-fluorophenyl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine

• ChemBase编号: 473730
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: n1c(c(cc2c1cc(c(c2OC)OC)OC)CNCCc1cc(F)ccc1)N(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CNCCc1cccc(c1)F)c(n2)N(C)C
• InChI: InChI=1S/C23H28FN3O3/c1-27(2)23-16(14-25-10-9-15-7-6-8-17(24)11-15)12-18-19(26-23)13-20(28-3)22(30-5)21(18)29-4/h6-8,11-13,25H,9-10,14H2,1-5H3
• InChIKey: FYHFKCVPXBCLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3-fluorophenyl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• IUPAC传统名: 3-({[2-(3-fluorophenyl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethylquinolin-2-amine
• 别名: 3-({[2-(3-fluorophenyl)ethyl]amino}methyl)-5,6,7-trimethoxy-N,N-dimethyl-2-quinolinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.76082844
• LogD (pH = 7.4): 2.2450826
• Log P: 4.074573
• 摩尔折射率: 116.943 cm^3
• 极化性: 45.525146 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -5.08
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 5