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

• ChemBase编号: 584673
• 分子式: C22H25ClN2O5S2
• 平均质量: 497.0273
• 单一同位素质量: 496.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1cccc(c1)Cl)C(=O)C1CCCC1
• InChI: InChI=1S/C22H25ClN2O5S2/c1-30-21(27)19-17-9-10-25(20(26)15-6-2-3-7-15)13-18(17)31-22(19)32(28,29)24-12-14-5-4-8-16(23)11-14/h4-5,8,11,15,24H,2-3,6-7,9-10,12-13H2,1H3
• InChIKey: CJTQELIRKCMJKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0882416
• LogD (pH = 7.4): 3.924984
• Log P: 4.090938
• 摩尔折射率: 123.3298 cm^3
• 极化性: 48.470486 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.59
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5