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

• ChemBase编号: 487666
• 分子式: C31H26N2O3S
• 平均质量: 506.61474
• 单一同位素质量: 506.1664137
• SMILES: n1c(c(CN(C(=O)c2sccc2)Cc2cc3c(OCO3)cc2)cc2c1cc(cc2)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nc2cc(C)ccc2cc1CN(C(=O)c1cccs1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H26N2O3S/c1-20-5-3-6-24(13-20)30-25(16-23-10-8-21(2)14-26(23)32-30)18-33(31(34)29-7-4-12-37-29)17-22-9-11-27-28(15-22)36-19-35-27/h3-16H,17-19H2,1-2H3
• InChIKey: JFDGYUBQVQSUNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.4621186
• LogD (pH = 7.4): 7.4737225
• Log P: 7.4738727
• 摩尔折射率: 145.5797 cm^3
• 极化性: 58.287495 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.96
• LOG S: -6.67
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6