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

• ChemBase编号: 472414
• 分子式: C29H27ClN2O4S
• 平均质量: 535.05368
• 单一同位素质量: 534.13800603
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)cc2c(c3)OCO2)c2sccc2)CCCOC)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COCCCN(C(=O)C1(CC1)c1ccc(cc1)Cl)Cc1cc2cc3OCOc3cc2nc1c1cccs1
• InChI: InChI=1S/C29H27ClN2O4S/c1-34-12-3-11-32(28(33)29(9-10-29)21-5-7-22(30)8-6-21)17-20-14-19-15-24-25(36-18-35-24)16-23(19)31-27(20)26-4-2-13-37-26/h2,4-8,13-16H,3,9-12,17-18H2,1H3
• InChIKey: FYYHFNVLGPSFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.818339
• LogD (pH = 7.4): 5.81928
• Log P: 5.819292
• 摩尔折射率: 142.9231 cm^3
• 极化性: 58.2073 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.9
• LOG S: -4.37
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8