methyl (2S,3S)-2-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-methylpentanoate

• ChemBase编号: 316228
• 分子式: C18H23FN2O4
• 平均质量: 350.3846232
• 单一同位素质量: 350.16418545
• SMILES: C1(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)C1ON=C(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H23FN2O4/c1-4-11(2)16(18(23)24-3)20-17(22)15-10-14(21-25-15)9-12-6-5-7-13(19)8-12/h5-8,11,15-16H,4,9-10H2,1-3H3,(H,20,22)/t11-,15?,16-/m0/s1
• InChIKey: WNPSDEPJBQXFPJ-RMZCCROUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S)-2-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-methylpentanoate
• IUPAC传统名: methyl (2S,3S)-2-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-methylpentanoate
• 别名: methyl N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-L-isoleucinate

理论计算性质

JChem

• Acid pKa: 11.425231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0377047
• LogD (pH = 7.4): 3.040411
• Log P: 3.0404823
• 摩尔折射率: 89.0704 cm^3
• 极化性: 34.826553 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -3.81
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6