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

• ChemBase编号: 509928
• 分子式: C26H23ClN2O4S
• 平均质量: 494.98982
• 单一同位素质量: 494.10670591
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)Cc1cscc1)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C26H23ClN2O4S/c1-31-7-6-29(25(30)9-17-5-8-34-15-17)14-20-10-19-12-23-24(33-16-32-23)13-22(19)28-26(20)18-3-2-4-21(27)11-18/h2-5,8,10-13,15H,6-7,9,14,16H2,1H3
• InChIKey: GPUOQFJRXMJRFQ-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)-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-(thiophen-3-yl)acetamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1258264
• LogD (pH = 7.4): 5.127332
• Log P: 5.1273518
• 摩尔折射率: 131.0003 cm^3
• 极化性: 53.39637 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: 5.08
• LOG S: -5.01
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7