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

• ChemBase编号: 578763
• 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)CCc1ccc(cc1)C)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)CCc1ccc(cc1)C)C
• InChI: InChI=1S/C23H30N2O6S2/c1-15-5-7-17(8-6-15)9-10-20(26)25-12-11-18-19(13-25)32-23(21(18)22(27)31-4)33(28,29)24-16(2)14-30-3/h5-8,16,24H,9-14H2,1-4H3
• InChIKey: FVZGOLLMTLRKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-[3-(4-methylphenyl)propanoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-[3-(4-methylphenyl)propanoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-6-[3-(4-methylphenyl)propanoyl]-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): 3.2527065
• LogD (pH = 7.4): 3.0888186
• Log P: 3.255416
• 摩尔折射率: 127.1376 cm^3
• 极化性: 49.754272 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.84
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 7