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

• ChemBase编号: 464339
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2cc3c(cc2)CCC3)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc2c(c1)CCC2)Cc1ccccc1O
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-20-11-12-27(14-18-5-2-3-8-21(18)28)15-22(20)33-25(23)34(30,31)26-19-10-9-16-6-4-7-17(16)13-19/h2-3,5,8-10,13,26,28H,4,6-7,11-12,14-15H2,1H3
• InChIKey: IGEXDCFAXVSVAM-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-[(2-hydroxyphenyl)methyl]-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-[(2-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)sulfonyl]-6-(2-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.4550543
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7970114
• LogD (pH = 7.4): 3.9967225
• Log P: 3.9640121
• 摩尔折射率: 132.2923 cm^3
• 极化性: 51.25956 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.69
• LOG S: -4.54
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5