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

• ChemBase编号: 688085
• 分子式: C21H32N2O5S2
• 平均质量: 456.61918
• 单一同位素质量: 456.17526413
• SMILES: c1(c(c2c(s1)CN(CC2)CCC(O)C)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)CCC(O)C
• InChI: InChI=1S/C21H32N2O5S2/c1-15(24)9-12-23-13-10-17-18(14-23)29-21(19(17)20(25)28-2)30(26,27)22-11-8-16-6-4-3-5-7-16/h6,15,22,24H,3-5,7-14H2,1-2H3
• InChIKey: GEYYCOXFIOCJIO-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-(3-hydroxybutyl)-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-(3-hydroxybutyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-(3-hydroxybutyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7354736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9151132
• LogD (pH = 7.4): 2.5444143
• Log P: 2.5847793
• 摩尔折射率: 119.8895 cm^3
• 极化性: 46.772305 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.92
• LOG S: -4.16
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8