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

• ChemBase编号: 739708
• 分子式: C20H26N2O5S2
• 平均质量: 438.56084
• 单一同位素质量: 438.12831394
• SMILES: c1(S(=O)(=O)Nc2cc(ccc2)C)c(c2c(s1)CN(CC2)C(COC)C)C(=O)OC
• Canonical SMILES: COCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1cccc(c1)C)C
• InChI: InChI=1S/C20H26N2O5S2/c1-13-6-5-7-15(10-13)21-29(24,25)20-18(19(23)27-4)16-8-9-22(11-17(16)28-20)14(2)12-26-3/h5-7,10,14,21H,8-9,11-12H2,1-4H3
• InChIKey: ZKANONIUTYOSDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.3299875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.613543
• LogD (pH = 7.4): 2.5089815
• Log P: 2.6982398
• 摩尔折射率: 113.3211 cm^3
• 极化性: 44.433277 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.11
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5