methyl 6-{[3-(2-hydroxyethoxy)phenyl]methyl}-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 460563
• 分子式: C23H32N2O6S2
• 平均质量: 496.63998
• 单一同位素质量: 496.17017875
• SMILES: c1(c(c2c(s1)CN(Cc1cc(OCCO)ccc1)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCC(C)C
• InChI: InChI=1S/C23H32N2O6S2/c1-16(2)7-9-24-33(28,29)23-21(22(27)30-3)19-8-10-25(15-20(19)32-23)14-17-5-4-6-18(13-17)31-12-11-26/h4-6,13,16,24,26H,7-12,14-15H2,1-3H3
• InChIKey: JKGNWTMNVQGXDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7174764
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8964264
• LogD (pH = 7.4): 3.1947706
• Log P: 3.2614136
• 摩尔折射率: 128.8303 cm^3
• 极化性: 50.64734 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.71
• LOG S: -3.98
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 9