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

• ChemBase编号: 577934
• 分子式: C20H25ClN2O4S2
• 平均质量: 457.0065
• 单一同位素质量: 456.09442697
• SMILES: c1(c(c2c(s1)CN(CC2)C(CC)C)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: CCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1cccc(c1)Cl)C
• InChI: InChI=1S/C20H25ClN2O4S2/c1-4-13(2)23-9-8-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-11-14-6-5-7-15(21)10-14/h5-7,10,13,22H,4,8-9,11-12H2,1-3H3
• InChIKey: RGMOSOCOZQUHKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7420077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4687445
• LogD (pH = 7.4): 4.278765
• Log P: 4.2962937
• 摩尔折射率: 116.1488 cm^3
• 极化性: 45.695625 Å^3
• 极化表面积: 75.71 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: 4.95
• LOG S: -4.46
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5