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

• ChemBase编号: 602294
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(c(nc(o1)C)C)C(=O)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1oc(nc1C)C)CCOc1cccc(c1)C
• InChI: InChI=1S/C17H22N2O3/c1-5-19(17(20)16-13(3)18-14(4)22-16)9-10-21-15-8-6-7-12(2)11-15/h6-8,11H,5,9-10H2,1-4H3
• InChIKey: RMYWDNFFECPEMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-ethyl-2,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-1,3-oxazole-5-carboxamide
• 别名: N-ethyl-2,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]-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): 1.9018437
• LogD (pH = 7.4): 1.9018446
• Log P: 1.9018446
• 摩尔折射率: 84.8909 cm^3
• 极化性: 32.09313 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: 2.51
• LOG S: -3.55
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6