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

• ChemBase编号: 448330
• 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(CCc2ccccc2)C)c(c2c(s1)CN(C(=O)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CCc1ccccc1)C)C(=O)c1ccccc1
• InChI: InChI=1S/C25H26N2O5S2/c1-26(15-13-18-9-5-3-6-10-18)34(30,31)25-22(24(29)32-2)20-14-16-27(17-21(20)33-25)23(28)19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3
• InChIKey: PKUGUBLGCRSPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-benzoyl-2-[methyl(2-phenylethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-benzoyl-2-[methyl(2-phenylethyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-benzoyl-2-{[methyl(2-phenylethyl)amino]sulfonyl}-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): 4.184471
• LogD (pH = 7.4): 4.1844716
• Log P: 4.1844716
• 摩尔折射率: 132.246 cm^3
• 极化性: 51.100327 Å^3
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.08
• LOG S: -4.92
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 6