methyl 2-{[3-(benzylamino)-5-(phenylsulfamoyl)phenyl]formamido}acetate

• ChemBase编号: 626979
• 分子式: C23H23N3O5S
• 平均质量: 453.51082
• 单一同位素质量: 453.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)OC)cc(c1)NCc1ccccc1)Nc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)c1cc(NCc2ccccc2)cc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C23H23N3O5S/c1-31-22(27)16-25-23(28)18-12-20(24-15-17-8-4-2-5-9-17)14-21(13-18)32(29,30)26-19-10-6-3-7-11-19/h2-14,24,26H,15-16H2,1H3,(H,25,28)
• InChIKey: LCGVFWRJNCMCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(benzylamino)-5-(phenylsulfamoyl)phenyl]formamido}acetate
• IUPAC传统名: methyl 2-{[3-(benzylamino)-5-(phenylsulfamoyl)phenyl]formamido}acetate
• 别名: methyl N-[3-(anilinosulfonyl)-5-(benzylamino)benzoyl]glycinate

理论计算性质

JChem

• Acid pKa: 7.6791267
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.3537302
• LogD (pH = 7.4): 2.198132
• Log P: 2.3563561
• 摩尔折射率: 122.5254 cm^3
• 极化性: 46.906944 Å^3
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.93
• LOG S: -5.63
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 8