methyl 3-(4-fluorobenzenesulfonamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate

• ChemBase编号: 387184
• 分子式: C23H22FN3O6S
• 平均质量: 487.5006832
• 单一同位素质量: 487.12133466
• SMILES: S(=O)(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1noc2c1CCCC2)c1ccc(cc1)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2noc3c2CCCC3)cc(c1)NS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O6S/c1-32-23(29)15-10-14(13-25-22(28)21-19-4-2-3-5-20(19)33-26-21)11-17(12-15)27-34(30,31)18-8-6-16(24)7-9-18/h6-12,27H,2-5,13H2,1H3,(H,25,28)
• InChIKey: YCCTZMWPCUKDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-fluorobenzenesulfonamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• IUPAC传统名: methyl 3-(4-fluorobenzenesulfonamido)-5-[(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylformamido)methyl]benzoate
• 别名: methyl 3-{[(4-fluorophenyl)sulfonyl]amino}-5-{[(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 7.8130083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3707566
• LogD (pH = 7.4): 3.2494717
• Log P: 3.372623
• 摩尔折射率: 122.3033 cm^3
• 极化性: 46.191578 Å^3
• 极化表面积: 127.6 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: 7
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.84
• 极化表面积: 127.6 Å^2
• 可自由旋转的化学键: 6