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

• ChemBase编号: 728212
• 分子式: C20H25ClN2O5S2
• 平均质量: 473.0059
• 单一同位素质量: 472.08934159
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(CC2)Cc1ccc(Cl)cc1)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H25ClN2O5S2/c1-13(12-27-2)22-30(25,26)20-18(19(24)28-3)16-8-9-23(11-17(16)29-20)10-14-4-6-15(21)7-5-14/h4-7,13,22H,8-12H2,1-3H3
• InChIKey: KKRSLIBYCBCKFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-chlorophenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-chlorophenyl)methyl]-2-[(1-methoxypropan-2-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(4-chlorobenzyl)-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: 7.697902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3039687
• LogD (pH = 7.4): 3.4064977
• Log P: 3.5647094
• 摩尔折射率: 117.9197 cm^3
• 极化性: 46.426888 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: 3.75
• LOG S: -3.81
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6