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

• ChemBase编号: 405439
• 分子式: C18H20F2N2O5
• 平均质量: 382.3586064
• 单一同位素质量: 382.13402819
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C18H20F2N2O5/c1-4-10(2)16(18(24)25-3)21-17(23)15-8-12(27-22-15)9-26-11-5-6-13(19)14(20)7-11/h5-8,10,16H,4,9H2,1-3H3,(H,21,23)/t10-,16-/m0/s1
• InChIKey: DLNGFQBUIXRRPJ-QFYYESIMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.241099
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.09487
• LogD (pH = 7.4): 3.0948646
• Log P: 3.0948703
• 摩尔折射率: 91.4334 cm^3
• 极化性: 34.51817 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.25
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 7