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

• ChemBase编号: 586097
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCC)C
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N2O3/c1-3-7-21(2)15(22)13-9-24-14(20-13)10-23-12-6-4-5-11(8-12)16(17,18)19/h4-6,8-9H,3,7,10H2,1-2H3
• InChIKey: JZDWXMMMZIVZIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9961271
• LogD (pH = 7.4): 2.9961271
• Log P: 2.9961271
• 摩尔折射率: 80.9163 cm^3
• 极化性: 29.863188 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6