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

• ChemBase编号: 383499
• 分子式: C23H20N2O2S
• 平均质量: 388.4821
• 单一同位素质量: 388.12454889
• SMILES: n1c(c2cscc2)c(cc2c1cc1c(c2)OCO1)CNCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNCc1cc2cc3OCOc3cc2nc1c1cscc1
• InChI: InChI=1S/C23H20N2O2S/c1-2-4-16(5-3-1)6-8-24-13-19-10-18-11-21-22(27-15-26-21)12-20(18)25-23(19)17-7-9-28-14-17/h1-5,7,9-12,14,24H,6,8,13,15H2
• InChIKey: UCJVQDPZICFFAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylethyl)({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: (2-phenylethyl)({[6-(thiophen-3-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: (2-phenylethyl){[6-(3-thienyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9177482
• LogD (pH = 7.4): 2.5878892
• Log P: 5.139135
• 摩尔折射率: 110.2318 cm^3
• 极化性: 45.637478 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.1
• LOG S: -4.64
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6