methyl 3-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate

• ChemBase编号: 335364
• 分子式: C21H19F3N4O5S
• 平均质量: 496.4595696
• 单一同位素质量: 496.10282539
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1nc(c[nH]1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]cc(n2)C)cc(c1)NS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O5S/c1-12-10-25-18(27-12)19(29)26-11-13-6-14(20(30)33-2)8-16(7-13)28-34(31,32)17-5-3-4-15(9-17)21(22,23)24/h3-10,28H,11H2,1-2H3,(H,25,27)(H,26,29)
• InChIKey: HQOMWKOBVWEOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• IUPAC传统名: methyl 3-{[(4-methyl-1H-imidazol-2-yl)formamido]methyl}-5-[3-(trifluoromethyl)benzenesulfonamido]benzoate
• 别名: methyl 3-({[(4-methyl-1H-imidazol-2-yl)carbonyl]amino}methyl)-5-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 7.5958953
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5265124
• LogD (pH = 7.4): 2.3478327
• Log P: 2.531471
• 摩尔折射率: 116.5004 cm^3
• 极化性: 43.77331 Å^3
• 极化表面积: 130.25 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: 3
• Log P: 3.94
• LOG S: -6.15
• 极化表面积: 130.25 Å^2
• 可自由旋转的化学键: 6