N-(3-hydroxypropyl)-N-methyl-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 430651
• 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(CCCO)C
• Canonical SMILES: OCCCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O4/c1-21(6-3-7-22)15(23)13-9-25-14(20-13)10-24-12-5-2-4-11(8-12)16(17,18)19/h2,4-5,8-9,22H,3,6-7,10H2,1H3
• InChIKey: NCJJGQVDIJIPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4866545
• LogD (pH = 7.4): 1.4866545
• Log P: 1.4866545
• 摩尔折射率: 82.8014 cm^3
• 极化性: 30.572258 Å^3
• 极化表面积: 75.8 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: 0.29
• LOG S: -3.37
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7