5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 460091
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(noc(c1)COc1c(ccc(c1)C)C)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1cc(C)ccc1C)Cc1noc(n1)C
• InChI: InChI=1S/C19H22N4O4/c1-5-23(10-18-20-14(4)26-22-18)19(24)16-9-15(27-21-16)11-25-17-8-12(2)6-7-13(17)3/h6-9H,5,10-11H2,1-4H3
• InChIKey: NRRMZMRKPMKWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,5-dimethylphenoxymethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,5-dimethylphenoxy)methyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.051812
• LogD (pH = 7.4): 3.051812
• Log P: 3.051812
• 摩尔折射率: 100.9642 cm^3
• 极化性: 36.863033 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7