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

• ChemBase编号: 664052
• 分子式: C14H17N3O4
• 平均质量: 291.30248
• 单一同位素质量: 291.12190604
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1ccc(cc1)OC)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C14H17N3O4/c1-17(8-10-4-6-11(20-3)7-5-10)14(18)13-16-15-12(21-13)9-19-2/h4-7H,8-9H2,1-3H3
• InChIKey: WEBVSHGFXAACOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14596789
• LogD (pH = 7.4): 0.1459679
• Log P: 0.1459679
• 摩尔折射率: 77.3025 cm^3
• 极化性: 28.533474 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6