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

• ChemBase编号: 448035
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1c(oc(n1)CNC(=O)c1ccc(OCC(=C)C)cc1)c1ccccc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-14(2)13-25-17-10-8-15(9-11-17)19(24)21-12-18-22-23-20(26-18)16-6-4-3-5-7-16/h3-11H,1,12-13H2,2H3,(H,21,24)
• InChIKey: SAZKJYOUXRUZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6683514
• LogD (pH = 7.4): 2.6683514
• Log P: 2.6683517
• 摩尔折射率: 109.9078 cm^3
• 极化性: 37.78084 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.6
• LOG S: -3.97
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7