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

• ChemBase编号: 608817
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(C(=O)C(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C21H26N2O5S2/c1-5-14(3)19(24)23-10-9-16-17(12-23)29-21(18(16)20(25)28-4)30(26,27)22-15-8-6-7-13(2)11-15/h6-8,11,14,22H,5,9-10,12H2,1-4H3
• InChIKey: LOHZTFLZWNBKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-methylbutanoyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-methylbutanoyl)-2-[(3-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-methylbutanoyl)-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): 3.768587
• LogD (pH = 7.4): 3.0706146
• Log P: 3.9529572
• 摩尔折射率: 115.9324 cm^3
• 极化性: 45.357815 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.21
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4