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

• ChemBase编号: 744516
• 分子式: C21H28N2O5S2
• 平均质量: 452.58742
• 单一同位素质量: 452.14396401
• SMILES: c1(c(c2c(s1)CN(CC2)C(COC)C)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: COCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H28N2O5S2/c1-14-5-7-16(8-6-14)11-22-30(25,26)21-19(20(24)28-4)17-9-10-23(12-18(17)29-21)15(2)13-27-3/h5-8,15,22H,9-13H2,1-4H3
• InChIKey: OANAJSNBZNGRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-methoxypropan-2-yl)-2-{[(4-methylphenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(1-methoxypropan-2-yl)-2-{[(4-methylphenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-methoxy-1-methylethyl)-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: 7.706666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.884819
• LogD (pH = 7.4): 3.30513
• Log P: 3.3660989
• 摩尔折射率: 118.1561 cm^3
• 极化性: 46.26908 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.72
• LOG S: -3.8
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6