methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(4-phenylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 469458
• 分子式: C23H30N2O6S2
• 平均质量: 494.6241
• 单一同位素质量: 494.15452869
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(C(=O)CCCc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C23H30N2O6S2/c1-16(15-30-2)24-33(28,29)23-21(22(27)31-3)18-12-13-25(14-19(18)32-23)20(26)11-7-10-17-8-5-4-6-9-17/h4-6,8-9,16,24H,7,10-15H2,1-3H3
• InChIKey: BHXFGBDMLSLLTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(4-phenylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-(4-phenylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-6-(4-phenylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6506147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1838536
• LogD (pH = 7.4): 3.0199656
• Log P: 3.1865633
• 摩尔折射率: 126.6974 cm^3
• 极化性: 49.82859 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.68
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 8