N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 638815
• 分子式: C27H26N2O4S
• 平均质量: 474.57134
• 单一同位素质量: 474.16132832
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCCOC)cc2c1cc1c(c2)OCO1)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cccs1)Cc1cc2cc3OCOc3cc2nc1c1ccccc1C
• InChI: InChI=1S/C27H26N2O4S/c1-18-7-3-4-8-21(18)26-20(13-19-14-23-24(33-17-32-23)15-22(19)28-26)16-29(10-6-11-31-2)27(30)25-9-5-12-34-25/h3-5,7-9,12-15H,6,10-11,16-17H2,1-2H3
• InChIKey: LYKOBPOAIHGYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}thiophene-2-carboxamide
• 别名: N-(3-methoxypropyl)-N-{[6-(2-methylphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.242358
• LogD (pH = 7.4): 5.2488785
• Log P: 5.248962
• 摩尔折射率: 131.8348 cm^3
• 极化性: 53.108944 Å^3
• 极化表面积: 60.89 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: 0
• Log P: 5.04
• LOG S: -5.09
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7