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

• ChemBase编号: 435262
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nnc(o1)CCC)C(=O)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C15H19N3O3/c1-4-5-13-16-17-14(21-13)15(19)18(2)10-11-6-8-12(20-3)9-7-11/h6-9H,4-5,10H2,1-3H3
• InChIKey: KCVHYSMGXHJMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(4-methoxybenzyl)-N-methyl-5-propyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.465194
• LogD (pH = 7.4): 1.465194
• Log P: 1.465194
• 摩尔折射率: 80.077 cm^3
• 极化性: 29.560513 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.95
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6