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

• ChemBase编号: 680178
• 分子式: C22H23ClN2O5S2
• 平均质量: 495.01142
• 单一同位素质量: 494.07369153
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)C1CC=CCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H23ClN2O5S2/c1-30-21(27)19-17-11-12-25(20(26)14-5-3-2-4-6-14)13-18(17)31-22(19)32(28,29)24-16-9-7-15(23)8-10-16/h2-3,7-10,14,24H,4-6,11-13H2,1H3
• InChIKey: CGESYGIKPZWOSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(cyclohex-3-ene-1-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(4-chlorophenyl)sulfamoyl]-6-(cyclohex-3-ene-1-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-chlorophenyl)amino]sulfonyl}-6-(3-cyclohexen-1-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.684064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9196568
• LogD (pH = 7.4): 3.2235396
• Log P: 4.1070704
• 摩尔折射率: 124.2124 cm^3
• 极化性: 48.211227 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.13
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4