[2-(3-methoxyphenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine

• ChemBase编号: 331876
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(nc2c(cc1CNCCc1cc(OC)ccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: COc1cccc(c1)CCNCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C24H27N3O3/c1-28-20-6-4-5-17(11-20)7-8-25-15-19-12-18-13-22-23(30-16-29-22)14-21(18)26-24(19)27-9-2-3-10-27/h4-6,11-14,25H,2-3,7-10,15-16H2,1H3
• InChIKey: BFKZOUUGTZYTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: [2-(3-methoxyphenyl)ethyl]({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: 2-(3-methoxyphenyl)-N-{[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.115145
• LogD (pH = 7.4): 2.394509
• Log P: 4.2762446
• 摩尔折射率: 117.1081 cm^3
• 极化性: 46.26798 Å^3
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.29
• LOG S: -4.53
• 极化表面积: 55.85 Å^2
• 可自由旋转的化学键: 6