N-methyl-2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetamide

• ChemBase编号: 631900
• 分子式: C16H16F3N3O4
• 平均质量: 371.3111496
• 单一同位素质量: 371.10929067
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N3O4/c1-20-13(23)7-22(2)15(24)12-8-26-14(21-12)9-25-11-5-3-4-10(6-11)16(17,18)19/h3-6,8H,7,9H2,1-2H3,(H,20,23)
• InChIKey: UAIHIPQYSQHHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-(N-methyl-1-{2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazol-4-yl}formamido)acetamide
• 别名: N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.282223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0115135
• LogD (pH = 7.4): 1.0115135
• Log P: 1.0115135
• 摩尔折射率: 84.4472 cm^3
• 极化性: 31.218355 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.85
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6