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

• ChemBase编号: 650748
• 分子式: C22H28N2O5S2
• 平均质量: 464.59812
• 单一同位素质量: 464.14396401
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1)C)C(=O)CCC(C)C
• InChI: InChI=1S/C22H28N2O5S2/c1-14(2)8-9-19(25)24-11-10-17-18(13-24)30-22(20(17)21(26)29-4)31(27,28)23-16-7-5-6-15(3)12-16/h5-7,12,14,23H,8-11,13H2,1-4H3
• InChIKey: XEDZJLUWXDTMGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.693448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9571886
• LogD (pH = 7.4): 3.259216
• Log P: 4.1415586
• 摩尔折射率: 120.5075 cm^3
• 极化性: 47.18991 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -4.92
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5