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

• ChemBase编号: 458416
• 分子式: C20H19FN4O5S
• 平均质量: 446.4520632
• 单一同位素质量: 446.10601895
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1nc(c[nH]1)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2[nH]cc(n2)C)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O5S/c1-12-10-22-18(24-12)19(26)23-11-13-7-14(20(27)30-2)9-16(8-13)25-31(28,29)17-5-3-15(21)4-6-17/h3-10,25H,11H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: LRYKBYCIOXNVNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8128786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7925705
• LogD (pH = 7.4): 1.6730964
• Log P: 1.7963245
• 摩尔折射率: 110.7431 cm^3
• 极化性: 42.285492 Å^3
• 极化表面积: 130.25 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: 3
• Log P: 3.01
• LOG S: -5.15
• 极化表面积: 130.25 Å^2
• 可自由旋转的化学键: 6