methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase编号: 747780
• 分子式: C19H17F3N2O4
• 平均质量: 394.3444896
• 单一同位素质量: 394.11404169
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)C)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(cc(c1)CNC(=O)C)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O4/c1-11(25)23-10-12-6-14(18(27)28-2)9-16(7-12)24-17(26)13-4-3-5-15(8-13)19(20,21)22/h3-9H,10H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: KOZIBOMALQIBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC传统名: methyl 3-(acetamidomethyl)-5-[3-(trifluoromethyl)benzamido]benzoate
• 别名: methyl 3-[(acetylamino)methyl]-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.314104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.891071
• LogD (pH = 7.4): 2.891066
• Log P: 2.891071
• 摩尔折射率: 97.5077 cm^3
• 极化性: 35.27014 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.21
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5