N-benzyl-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 661292
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C14H17N3O2/c1-3-7-12-15-16-13(19-12)14(18)17(2)10-11-8-5-4-6-9-11/h4-6,8-9H,3,7,10H2,1-2H3
• InChIKey: ORJRANOCBANVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-benzyl-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6228652
• LogD (pH = 7.4): 1.6228652
• Log P: 1.6228652
• 摩尔折射率: 73.6138 cm^3
• 极化性: 27.021807 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.81
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5