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

• ChemBase编号: 676521
• 分子式: C20H26N2O5S2
• 平均质量: 438.56084
• 单一同位素质量: 438.12831394
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(CC2)Cc1ccccc1)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N2O5S2/c1-14(13-26-2)21-29(24,25)20-18(19(23)27-3)16-9-10-22(12-17(16)28-20)11-15-7-5-4-6-8-15/h4-8,14,21H,9-13H2,1-3H3
• InChIKey: PLGRGLTVGOJXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.704147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.385895
• LogD (pH = 7.4): 2.791796
• Log P: 2.853995
• 摩尔折射率: 113.1149 cm^3
• 极化性: 44.510967 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: 3.04
• LOG S: -3.09
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6