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

• ChemBase编号: 825116
• 分子式: C21H27ClN2O4S2
• 平均质量: 471.03308
• 单一同位素质量: 470.11007703
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(Cc1cc(Cl)ccc1)CC2)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C21H27ClN2O4S2/c1-4-5-10-23(2)30(26,27)21-19(20(25)28-3)17-9-11-24(14-18(17)29-21)13-15-7-6-8-16(22)12-15/h6-8,12H,4-5,9-11,13-14H2,1-3H3
• InChIKey: YNYQBVMBVXAQKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(3-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[butyl(methyl)sulfamoyl]-6-[(3-chlorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[butyl(methyl)amino]sulfonyl}-6-(3-chlorobenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4725986
• LogD (pH = 7.4): 4.7379937
• Log P: 4.7426853
• 摩尔折射率: 121.2277 cm^3
• 极化性: 47.527695 Å^3
• 极化表面积: 66.92 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: 6
• 质子供体: 0
• Log P: 4.84
• LOG S: -3.7
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5