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

• ChemBase编号: 537536
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1c(noc1C)CCN(C(=O)c1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H19N3O2/c1-4-12-7-5-6-8-13(12)15(19)18(3)10-9-14-16-11(2)20-17-14/h5-8H,4,9-10H2,1-3H3
• InChIKey: WMEUMSUHXXOJFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 28.769087 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.557536
• LogD (pH = 7.4): 2.5575361
• Log P: 2.5575361
• 摩尔折射率: 78.4515 cm^3

Provided by Chembridge

• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.78