methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 618890
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CN(C(=O)c1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(Cc1ccccc1)C)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C25H26N2O5S2/c1-17-8-7-11-19(14-17)23(28)27-13-12-20-21(16-27)33-25(22(20)24(29)32-3)34(30,31)26(2)15-18-9-5-4-6-10-18/h4-11,14H,12-13,15-16H2,1-3H3
• InChIKey: IFFIDZQWTPHDQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[benzyl(methyl)sulfamoyl]-6-(3-methylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[benzyl(methyl)amino]sulfonyl}-6-(3-methylbenzoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4092317
• LogD (pH = 7.4): 4.4092317
• Log P: 4.4092317
• 摩尔折射率: 132.5322 cm^3
• 极化性: 51.023182 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.95
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5