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

• ChemBase编号: 630250
• 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)NCCc1ccccc1
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H26N2O5S2/c1-3-4-10-19(25)24-14-12-17-18(15-24)30-22(20(17)21(26)29-2)31(27,28)23-13-11-16-8-6-5-7-9-16/h3,5-9,23H,1,4,10-15H2,2H3
• InChIKey: QEJRFOWKMRBGRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3896906
• LogD (pH = 7.4): 3.2302752
• Log P: 3.392306
• 摩尔折射率: 120.5518 cm^3
• 极化性: 47.022766 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -5.11
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8