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

• ChemBase编号: 676429
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1nc(oc1CNC(=O)CCCOCc1ccccc1)C
• Canonical SMILES: O=C(NCc1nnc(o1)C)CCCOCc1ccccc1
• InChI: InChI=1S/C15H19N3O3/c1-12-17-18-15(21-12)10-16-14(19)8-5-9-20-11-13-6-3-2-4-7-13/h2-4,6-7H,5,8-11H2,1H3,(H,16,19)
• InChIKey: AVZIVRYDUJMLJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17155719
• LogD (pH = 7.4): 0.17155504
• Log P: 0.17155728
• 摩尔折射率: 79.1889 cm^3
• 极化性: 29.76949 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 0.91
• LOG S: -2.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 8