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

• ChemBase编号: 324618
• 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)c2sc(cc2)C)CCOC)cc2c1cc1c(c2)OCO1)c1cc(Cl)ccc1
• Canonical SMILES: COCCN(C(=O)c1ccc(s1)C)Cc1cc2cc3OCOc3cc2nc1c1cccc(c1)Cl
• InChI: InChI=1S/C26H23ClN2O4S/c1-16-6-7-24(34-16)26(30)29(8-9-31-2)14-19-10-18-12-22-23(33-15-32-22)13-21(18)28-25(19)17-4-3-5-20(27)11-17/h3-7,10-13H,8-9,14-15H2,1-2H3
• InChIKey: LDIFYSIVEGMEIU-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[6-(3-chlorophenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5-methylthiophene-2-carboxamide
• 别名: N-{[6-(3-chlorophenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-(2-methoxyethyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.923961
• LogD (pH = 7.4): 5.9254675
• Log P: 5.9254866
• 摩尔折射率: 131.7893 cm^3
• 极化性: 53.118618 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: 5.76
• LOG S: -5.06
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6