methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 430439
• 分子式: C23H26N2O5S2
• 平均质量: 474.59294
• 单一同位素质量: 474.12831394
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(C(=O)CCC=C)CC2)C(=O)OC
• Canonical SMILES: C=CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H26N2O5S2/c1-3-4-8-20(26)25-12-11-18-19(14-25)31-23(21(18)22(27)30-2)32(28,29)24-17-10-9-15-6-5-7-16(15)13-17/h3,9-10,13,24H,1,4-8,11-12,14H2,2H3
• InChIKey: XAJFTOJGZVJUTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(2,3-dihydro-1H-inden-5-yl)sulfamoyl]-6-(pent-4-enoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-(4-pentenoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.7290177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.871658
• LogD (pH = 7.4): 3.1671743
• Log P: 4.0448155
• 摩尔折射率: 123.843 cm^3
• 极化性: 47.98177 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.46
• LOG S: -5.07
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6