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

• ChemBase编号: 861693
• 分子式: C17H18F2N2O5
• 平均质量: 368.3320264
• 单一同位素质量: 368.11837813
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C17H18F2N2O5/c1-9(2)15(17(23)24-3)21-16(22)11-7-26-13(20-11)8-25-12-6-4-5-10(18)14(12)19/h4-7,9,15H,8H2,1-3H3,(H,21,22)/t15-/m0/s1
• InChIKey: FXWWBPLORALBPY-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.266719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.380813
• LogD (pH = 7.4): 2.3808076
• Log P: 2.380813
• 摩尔折射率: 85.5493 cm^3
• 极化性: 32.70291 Å^3
• 极化表面积: 90.66 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: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.37
• 极化表面积: 90.66 Å^2
• 可自由旋转的化学键: 6