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

• ChemBase编号: 630151
• 分子式: C20H25FN2O4S2
• 平均质量: 440.5519032
• 单一同位素质量: 440.12397751
• SMILES: c1(c(c2c(s1)CN(CC2)CC(C)C)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)CC(C)C
• InChI: InChI=1S/C20H25FN2O4S2/c1-13(2)11-23-9-8-16-17(12-23)28-20(18(16)19(24)27-3)29(25,26)22-10-14-4-6-15(21)7-5-14/h4-7,13,22H,8-12H2,1-3H3
• InChIKey: BNEWEMHCSGGWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.8375368
• LogD (pH = 7.4): 3.747375
• Log P: 3.7475238
• 摩尔折射率: 111.6132 cm^3
• 极化性: 43.51113 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.755954
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.67
• LOG S: -4.3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1