(2R)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-(3,4,5-trifluorophenyl)propanoic acid

• ChemBase编号: 454702
• 分子式: C17H17F3N2O4
• 平均质量: 370.3230896
• 单一同位素质量: 370.11404169
• SMILES: c1(C(=O)N[C@@H](C(=O)O)Cc2cc(c(c(c2)F)F)F)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@@H](C(=O)O)Cc1cc(F)c(c(c1)F)F)C
• InChI: InChI=1S/C17H17F3N2O4/c1-8(2)3-10-7-14(26-22-10)16(23)21-13(17(24)25)6-9-4-11(18)15(20)12(19)5-9/h4-5,7-8,13H,3,6H2,1-2H3,(H,21,23)(H,24,25)/t13-/m1/s1
• InChIKey: HCHGYXGJRJNDRZ-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-(3,4,5-trifluorophenyl)propanoic acid
• IUPAC传统名: (2R)-2-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]formamido}-3-(3,4,5-trifluorophenyl)propanoic acid
• 别名: 3,4,5-trifluoro-N-[(3-isobutyl-5-isoxazolyl)carbonyl]-D-phenylalanine

理论计算性质

JChem

• Acid pKa: 3.5329485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0667062
• LogD (pH = 7.4): -0.3385528
• Log P: 3.0267823
• 摩尔折射率: 85.5673 cm^3
• 极化性: 31.481064 Å^3
• 极化表面积: 92.43 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: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 7