N-[(2S)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 849884
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@H](CO)CC
• Canonical SMILES: CC[C@H](NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)CO
• InChI: InChI=1S/C16H17F3N2O4/c1-2-11(7-22)20-15(23)13-8-25-14(21-13)9-24-12-5-3-4-10(6-12)16(17,18)19/h3-6,8,11,22H,2,7,9H2,1H3,(H,20,23)/t11-/m0/s1
• InChIKey: VRCSWVKHPBHNPZ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(2S)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(1S)-1-(hydroxymethyl)propyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.307546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.142116
• LogD (pH = 7.4): 2.1421113
• Log P: 2.142116
• 摩尔折射率: 81.9821 cm^3
• 极化性: 30.57234 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 7