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

• ChemBase编号: 503893
• 分子式: C21H25FN2O5S2
• 平均质量: 468.5620032
• 单一同位素质量: 468.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)C)CC2)C(=O)OC)S(=O)(=O)NCCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCc1ccc(cc1)F)C(=O)C(C)C
• InChI: InChI=1S/C21H25FN2O5S2/c1-13(2)19(25)24-11-9-16-17(12-24)30-21(18(16)20(26)29-3)31(27,28)23-10-8-14-4-6-15(22)7-5-14/h4-7,13,23H,8-12H2,1-3H3
• InChIKey: ZULAEDZAZVIKCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.666024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4902296
• LogD (pH = 7.4): 3.330814
• Log P: 3.492845
• 摩尔折射率: 116.0966 cm^3
• 极化性: 45.17894 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.97
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5