N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 522667
• 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(Cc1c(c(ccc1)C)C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1cccc(c1C)C)C
• InChI: InChI=1S/C16H21N3O2/c1-5-7-14-17-18-15(21-14)16(20)19(4)10-13-9-6-8-11(2)12(13)3/h6,8-9H,5,7,10H2,1-4H3
• InChIKey: LEVZKIFSGMSBJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethylphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(2,3-dimethylbenzyl)-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): 2.649708
• LogD (pH = 7.4): 2.649708
• Log P: 2.649708
• 摩尔折射率: 83.6962 cm^3
• 极化性: 30.54349 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: 2.93
• LOG S: -3.8
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5