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

• ChemBase编号: 500968
• 分子式: C25H21ClN2O4S
• 平均质量: 480.96324
• 单一同位素质量: 480.09105584
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C25H21ClN2O4S/c1-30-8-7-28(25(29)23-6-3-9-33-23)14-18-10-17-12-21-22(32-15-31-21)13-20(17)27-24(18)16-4-2-5-19(26)11-16/h2-6,9-13H,7-8,14-15H2,1H3
• InChIKey: HKZPVTWAIAYREA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.2781005
• LogD (pH = 7.4): 5.2796063
• Log P: 5.279626
• 摩尔折射率: 126.733 cm^3
• 极化性: 51.357666 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.27
• LOG S: -4.61
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6