2-ethyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 748166
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(C(=O)N(C(Cc2c(OC)cccc2)C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N(C(Cc1ccccc1OC)C)C)C
• InChI: InChI=1S/C18H24N2O3/c1-6-16-19-13(3)17(23-16)18(21)20(4)12(2)11-14-9-7-8-10-15(14)22-5/h7-10,12H,6,11H2,1-5H3
• InChIKey: KXUWDPMMEBJWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(2-methoxyphenyl)propan-2-yl]-N,4-dimethyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-N-[2-(2-methoxyphenyl)-1-methylethyl]-N,4-dimethyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.360139
• LogD (pH = 7.4): 2.3601396
• Log P: 2.3601396
• 摩尔折射率: 89.4254 cm^3
• 极化性: 34.003593 Å^3
• 极化表面积: 55.57 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: 0
• Log P: 1.46
• LOG S: -2.75
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6