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

• ChemBase编号: 662808
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(S(=O)(=O)Nc2c(c(ccc2)C)C)c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cccc(c1C)C)C(=O)C(C)C
• InChI: InChI=1S/C21H26N2O5S2/c1-12(2)19(24)23-10-9-15-17(11-23)29-21(18(15)20(25)28-5)30(26,27)22-16-8-6-7-13(3)14(16)4/h6-8,12,22H,9-11H2,1-5H3
• InChIKey: WJJRUMSEXYSWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.70832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8421896
• LogD (pH = 7.4): 3.1413941
• Log P: 4.02181
• 摩尔折射率: 116.3726 cm^3
• 极化性: 45.283813 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.17
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3