1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 473114
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: n1c(c(cc2c1cc(cc2)OC)CN1CC(CC1)N(C)C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN1CCC(C1)N(C)C)c1cccc(c1)C
• InChI: InChI=1S/C24H29N3O/c1-17-6-5-7-19(12-17)24-20(15-27-11-10-21(16-27)26(2)3)13-18-8-9-22(28-4)14-23(18)25-24/h5-9,12-14,21H,10-11,15-16H2,1-4H3
• InChIKey: FYKCJKWWLHUNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[7-methoxy-2-(3-methylphenyl)-3-quinolinyl]methyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6690122
• LogD (pH = 7.4): 2.0356135
• Log P: 4.4279695
• 摩尔折射率: 115.3763 cm^3
• 极化性: 47.565823 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -4.22
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5