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

• ChemBase编号: 651608
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1C)CN(C(=O)c1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)OCC(=C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N3O3/c1-5-20(10-16-18-13(4)23-19-16)17(21)14-7-6-8-15(9-14)22-11-12(2)3/h6-9H,2,5,10-11H2,1,3-4H3
• InChIKey: HJRPBPRHTBTDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5659447
• LogD (pH = 7.4): 2.5659447
• Log P: 2.5659447
• 摩尔折射率: 88.7664 cm^3
• 极化性: 32.968727 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: 2.34
• LOG S: -3.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7