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

• ChemBase编号: 451475
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)c1ccccc1OCC(=C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H23N3O3/c1-5-16-19-20-17(24-16)11-21(6-2)18(22)14-9-7-8-10-15(14)23-12-13(3)4/h7-10H,3,5-6,11-12H2,1-2,4H3
• InChIKey: YYMPBEZHZDNGDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(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): 2.0476658
• LogD (pH = 7.4): 2.0476658
• Log P: 2.0476658
• 摩尔折射率: 93.5191 cm^3
• 极化性: 34.806747 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.15
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8