N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide

• ChemBase编号: 515359
• 分子式: C31H25ClN2O4S
• 平均质量: 557.0592
• 单一同位素质量: 556.12235597
• SMILES: c1(nc2c(cc1CN(C(=O)c1c(ccs1)C)Cc1cc3c(OCO3)cc1)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN(C(=O)c1sccc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H25ClN2O4S/c1-19-11-12-39-30(19)31(35)34(16-20-7-10-27-28(13-20)38-18-37-27)17-22-14-21-8-9-23(32)15-25(21)33-29(22)24-5-3-4-6-26(24)36-2/h3-15H,16-18H2,1-2H3
• InChIKey: HNICKRNZRCQKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)quinolin-3-yl]methyl}-3-methylthiophene-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[7-chloro-2-(2-methoxyphenyl)-3-quinolinyl]methyl}-3-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 7.4067025
• LogD (pH = 7.4): 7.406823
• Log P: 7.4068246
• 摩尔折射率: 151.8065 cm^3
• 极化性: 60.86019 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: 5.69
• LOG S: -6.51
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6