methyl 6-(butan-2-yl)-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 476074
• 分子式: C21H27FN2O4S2
• 平均质量: 454.5784832
• 单一同位素质量: 454.13962757
• SMILES: c1(c(c2c(s1)CN(CC2)C(CC)C)C(=O)OC)S(=O)(=O)NCCc1c(F)cccc1
• Canonical SMILES: CCC(N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NCCc1ccccc1F)C
• InChI: InChI=1S/C21H27FN2O4S2/c1-4-14(2)24-12-10-16-18(13-24)29-21(19(16)20(25)28-3)30(26,27)23-11-9-15-7-5-6-8-17(15)22/h5-8,14,23H,4,9-13H2,1-3H3
• InChIKey: GBPGBPDVTRAZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(butan-2-yl)-2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(2-fluorophenyl)ethyl]sulfamoyl}-6-(sec-butyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-sec-butyl-2-({[2-(2-fluorophenyl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.754078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2953906
• LogD (pH = 7.4): 4.109843
• Log P: 4.125557
• 摩尔折射率: 116.3154 cm^3
• 极化性: 45.342743 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -4.44
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6