ethyl 3-[(4-cyclobutaneamidophenyl)formamido]-4,4,4-trifluorobutanoate

• ChemBase编号: 538575
• 分子式: C18H21F3N2O4
• 平均质量: 386.3655496
• 单一同位素质量: 386.14534182
• SMILES: C(C(NC(=O)c1ccc(NC(=O)C2CCC2)cc1)CC(=O)OCC)(F)(F)F
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)NC(=O)c1ccc(cc1)NC(=O)C1CCC1
• InChI: InChI=1S/C18H21F3N2O4/c1-2-27-15(24)10-14(18(19,20)21)23-17(26)12-6-8-13(9-7-12)22-16(25)11-4-3-5-11/h6-9,11,14H,2-5,10H2,1H3,(H,22,25)(H,23,26)
• InChIKey: WECKYRLWNXKPDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-cyclobutaneamidophenyl)formamido]-4,4,4-trifluorobutanoate
• IUPAC传统名: ethyl 3-[(4-cyclobutaneamidophenyl)formamido]-4,4,4-trifluorobutanoate
• 别名: ethyl 3-({4-[(cyclobutylcarbonyl)amino]benzoyl}amino)-4,4,4-trifluorobutanoate

理论计算性质

JChem

• Acid pKa: 13.444929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.975532
• LogD (pH = 7.4): 2.9755318
• Log P: 2.7421987
• 摩尔折射率: 92.3183 cm^3
• 极化性: 34.091812 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: 3.02
• LOG S: -4.6
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 8