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

• ChemBase编号: 665378
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(nnc(o1)COC)C(=O)N(CCCc1ccccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C15H19N3O3/c1-18(10-6-9-12-7-4-3-5-8-12)15(19)14-17-16-13(21-14)11-20-2/h3-5,7-8H,6,9-11H2,1-2H3
• InChIKey: FVBUMXZGDOBUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-(3-phenylpropyl)-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-(3-phenylpropyl)-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-(3-phenylpropyl)-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): 1.036869
• LogD (pH = 7.4): 1.036869
• Log P: 1.036869
• 摩尔折射率: 80.1953 cm^3
• 极化性: 29.65063 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.71
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7