methyl 3-(acetamidomethyl)-5-(2-fluorobenzamido)benzoate

• ChemBase编号: 314077
• 分子式: C18H17FN2O4
• 平均质量: 344.3369832
• 单一同位素质量: 344.11723525
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C)NC(=O)c1ccccc1F
• InChI: InChI=1S/C18H17FN2O4/c1-11(22)20-10-12-7-13(18(24)25-2)9-14(8-12)21-17(23)15-5-3-4-6-16(15)19/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: BSEFWFTVPVEAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(acetamidomethyl)-5-(2-fluorobenzamido)benzoate
• IUPAC传统名: methyl 3-(acetamidomethyl)-5-(2-fluorobenzamido)benzoate
• 别名: methyl 3-[(acetylamino)methyl]-5-[(2-fluorobenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.484376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.155924
• LogD (pH = 7.4): 2.1558907
• Log P: 2.1559246
• 摩尔折射率: 91.7504 cm^3
• 极化性: 33.812855 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -4.0
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5