N-methyl-2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]acetamide

• ChemBase编号: 668987
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1nc(oc1C)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O2/c1-10-13(8-22(3)9-14(23)20-2)21-15(24-10)11-5-4-6-12(7-11)16(17,18)19/h4-7H,8-9H2,1-3H3,(H,20,23)
• InChIKey: DSZXYWZYTBWMQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]acetamide
• IUPAC传统名: N-methyl-2-[methyl({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)amino]acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.16591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.350036
• LogD (pH = 7.4): 1.919608
• Log P: 1.9349027
• 摩尔折射率: 93.8164 cm^3
• 极化性: 31.383072 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.09
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5