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

• ChemBase编号: 469232
• 分子式: C21H24N2O5S2
• 平均质量: 448.55566
• 单一同位素质量: 448.11266388
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)CC1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)CC1CC1
• InChI: InChI=1S/C21H24N2O5S2/c1-13-3-7-15(8-4-13)22-30(26,27)21-19(20(25)28-2)16-9-10-23(12-17(16)29-21)18(24)11-14-5-6-14/h3-4,7-8,14,22H,5-6,9-12H2,1-2H3
• InChIKey: VFCLLZBHFGTBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0619774
• LogD (pH = 7.4): 2.356461
• Log P: 3.2332642
• 摩尔折射率: 114.1043 cm^3
• 极化性: 44.64232 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: 2.82
• LOG S: -4.53
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5