N-methyl-N-(3-phenylpropyl)-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 841860
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nnc(o1)CCC)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O2/c1-3-8-14-17-18-15(21-14)16(20)19(2)12-7-11-13-9-5-4-6-10-13/h4-6,9-10H,3,7-8,11-12H2,1-2H3
• InChIKey: OPYZCDAGJRKIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-phenylpropyl)-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-methyl-N-(3-phenylpropyl)-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-methyl-N-(3-phenylpropyl)-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): 2.356095
• LogD (pH = 7.4): 2.356095
• Log P: 2.356095
• 摩尔折射率: 82.9698 cm^3
• 极化性: 30.697407 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.74
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7