N-[2-(4-ethylphenoxy)ethyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 700096
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(noc(c1)CCC)C(=O)N(CCOc1ccc(cc1)CC)C
• Canonical SMILES: CCCc1onc(c1)C(=O)N(CCOc1ccc(cc1)CC)C
• InChI: InChI=1S/C18H24N2O3/c1-4-6-16-13-17(19-23-16)18(21)20(3)11-12-22-15-9-7-14(5-2)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3
• InChIKey: HCGUOWREROXFPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-5-propylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7903259
• LogD (pH = 7.4): 3.790326
• Log P: 3.790326
• 摩尔折射率: 90.4689 cm^3
• 极化性: 34.007553 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -4.68
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 8