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

• ChemBase编号: 454484
• 分子式: C23H30N2O5S2
• 平均质量: 478.6247
• 单一同位素质量: 478.15961407
• SMILES: c1(c(c2c(s1)CN(Cc1cc(O)ccc1)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H30N2O5S2/c1-30-22(27)21-19-10-11-25(14-17-8-5-9-18(26)12-17)15-20(19)31-23(21)32(28,29)24-13-16-6-3-2-4-7-16/h5,8-9,12,16,24,26H,2-4,6-7,10-11,13-15H2,1H3
• InChIKey: HGSAAMTVOPEAGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7053194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.109997
• LogD (pH = 7.4): 4.243001
• Log P: 4.4017835
• 摩尔折射率: 125.3785 cm^3
• 极化性: 49.20773 Å^3
• 极化表面积: 95.94 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: 7
• 质子供体: 2
• Log P: 4.67
• LOG S: -4.56
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6