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

• ChemBase编号: 505444
• 分子式: C21H25FN2O4S2
• 平均质量: 452.5626032
• 单一同位素质量: 452.12397751
• SMILES: c1(c(c2c(s1)CN(CC2)CC=C(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)C
• InChI: InChI=1S/C21H25FN2O4S2/c1-14(2)8-10-24-11-9-17-18(13-24)29-21(19(17)20(25)28-3)30(26,27)23-12-15-4-6-16(22)7-5-15/h4-8,23H,9-13H2,1-3H3
• InChIKey: VZNBALXJNXXNPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(3-methylbut-2-en-1-yl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-fluorobenzyl)amino]sulfonyl}-6-(3-methyl-2-buten-1-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.704359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.594944
• LogD (pH = 7.4): 3.9299967
• Log P: 3.9963324
• 摩尔折射率: 116.9872 cm^3
• 极化性: 45.09281 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.92
• LOG S: -4.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6