2-(benzyloxy)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 559414
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1c(oc(n1)CNC(=O)COCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NCc1nnc(o1)c1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C18H17N3O3/c22-16(13-23-12-14-7-3-1-4-8-14)19-11-17-20-21-18(24-17)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,22)
• InChIKey: IFEDUBRZAOYSNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5475888
• LogD (pH = 7.4): 1.5475849
• Log P: 1.5475888
• 摩尔折射率: 100.3954 cm^3
• 极化性: 34.57212 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: 1.79
• LOG S: -3.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7