N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenoxypropanamide

• ChemBase编号: 784582
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(noc1)CCN(C(=O)CCOc1ccccc1)C
• Canonical SMILES: O=C(N(CCc1nocn1)C)CCOc1ccccc1
• InChI: InChI=1S/C14H17N3O3/c1-17(9-7-13-15-11-20-16-13)14(18)8-10-19-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: JXMMNMPZNONJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenoxypropanamide
• IUPAC传统名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenoxypropanamide
• 别名: N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-3-phenoxypropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3489139
• LogD (pH = 7.4): 1.3489139
• Log P: 1.3489139
• 摩尔折射率: 74.3596 cm^3
• 极化性: 28.002956 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -1.87
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7