ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate

• ChemBase编号: 389134
• 分子式: C16H19F3N2O4
• 平均质量: 360.3282696
• 单一同位素质量: 360.12969176
• SMILES: C(C(CC(=O)OCC)NC(=O)CC(=O)Nc1ccc(cc1)C)(F)(F)F
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)NC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H19F3N2O4/c1-3-25-15(24)8-12(16(17,18)19)21-14(23)9-13(22)20-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: PSPJWJURKMMVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate
• IUPAC传统名: ethyl 4,4,4-trifluoro-3-{2-[(4-methylphenyl)carbamoyl]acetamido}butanoate
• 别名: ethyl 4,4,4-trifluoro-3-({3-[(4-methylphenyl)amino]-3-oxopropanoyl}amino)butanoate

理论计算性质

JChem

• Acid pKa: 9.559123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2658672
• LogD (pH = 7.4): 2.2632437
• Log P: 2.2659009
• 摩尔折射率: 84.4472 cm^3
• 极化性: 31.300245 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8