3-(3,5-dimethylphenyl)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 604029
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1C)CN(C(=O)CCc1cc(cc(c1)C)C)CC
• Canonical SMILES: CCN(C(=O)CCc1cc(C)cc(c1)C)Cc1onc(n1)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20(11-16-18-14(4)19-22-16)17(21)7-6-15-9-12(2)8-13(3)10-15/h8-10H,5-7,11H2,1-4H3
• InChIKey: FIJJNVIVGMKRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethylphenyl)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 3-(3,5-dimethylphenyl)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylphenyl)-N-ethyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2928345
• LogD (pH = 7.4): 3.2928345
• Log P: 3.2928345
• 摩尔折射率: 87.5933 cm^3
• 极化性: 32.580807 Å^3
• 极化表面积: 59.23 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: 2.21
• LOG S: -3.29
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6