methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(4-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 315259
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)O)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)Cc1ccc(cc1)O
• InChI: InChI=1S/C24H30N2O5S2/c1-31-23(28)22-20-12-14-26(15-18-7-9-19(27)10-8-18)16-21(20)32-24(22)33(29,30)25-13-11-17-5-3-2-4-6-17/h5,7-10,25,27H,2-4,6,11-16H2,1H3
• InChIKey: LCCXXVQLOSLEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(4-hydroxyphenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-[(4-hydroxyphenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-(4-hydroxybenzyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7089205
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.925947
• LogD (pH = 7.4): 4.2003503
• Log P: 4.2702637
• 摩尔折射率: 130.9065 cm^3
• 极化性: 50.79626 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.71
• LOG S: -5.1
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7