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

• ChemBase编号: 535636
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)C)C(=O)C(C)C
• InChI: InChI=1S/C21H26N2O5S2/c1-13(2)19(24)23-10-9-16-17(12-23)29-21(18(16)20(25)28-4)30(26,27)22-11-15-7-5-14(3)6-8-15/h5-8,13,22H,9-12H2,1-4H3
• InChIKey: PSKGFNCLNXTJQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.572207
• LogD (pH = 7.4): 3.40895
• Log P: 3.5749032
• 摩尔折射率: 116.1664 cm^3
• 极化性: 45.36077 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.67
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4