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

• ChemBase编号: 827970
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)CC=C)CC2)C(=O)OC
• Canonical SMILES: C=CCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H24N2O5S2/c1-5-6-18(24)23-8-7-16-17(12-23)29-21(19(16)20(25)28-4)30(26,27)22-15-10-13(2)9-14(3)11-15/h5,9-11,22H,1,6-8,12H2,2-4H3
• InChIKey: OQZATBIQFMPUCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.694038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4352245
• LogD (pH = 7.4): 2.737137
• Log P: 3.6194043
• 摩尔折射率: 116.4432 cm^3
• 极化性: 45.0361 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: 3.12
• LOG S: -4.33
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5