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

• ChemBase编号: 713830
• 分子式: C22H26N2O5S2
• 平均质量: 462.58224
• 单一同位素质量: 462.12831394
• SMILES: c1(c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O5S2/c1-4-5-6-19(25)24-12-11-17-18(14-24)30-22(20(17)21(26)29-3)31(27,28)23-13-16-9-7-15(2)8-10-16/h4,7-10,23H,1,5-6,11-14H2,2-3H3
• InChIKey: MTHVJOMJLJOREB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.61437
• LogD (pH = 7.4): 3.4511132
• Log P: 3.6170664
• 摩尔折射率: 120.838 cm^3
• 极化性: 46.945942 Å^3
• 极化表面积: 92.78 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: 1
• Log P: 3.05
• LOG S: -5.16
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7