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

• ChemBase编号: 749357
• 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)/C(=C/C)/C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)C(=O)/C(=C/C)/C
• InChI: InChI=1S/C23H26N2O5S2/c1-4-14(2)21(26)25-11-10-18-19(13-25)31-23(20(18)22(27)30-3)32(28,29)24-17-9-8-15-6-5-7-16(15)12-17/h4,8-9,12,24H,5-7,10-11,13H2,1-3H3/b14-4+
• InChIKey: XFTBBVQDRYYHJO-LNKIKWGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7290163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.12445
• LogD (pH = 7.4): 3.4199674
• Log P: 4.297609
• 摩尔折射率: 124.6483 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.89
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4