N-(1H-imidazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 567643
• 分子式: C10H13N5O3
• 平均质量: 251.24192
• 单一同位素质量: 251.1018393
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C10H13N5O3/c1-15(5-7-11-3-4-12-7)10(16)9-14-13-8(18-9)6-17-2/h3-4H,5-6H2,1-2H3,(H,11,12)
• InChIKey: OSVGTDMKELQLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-5-(methoxymethyl)-N-methyl-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.60705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.371889
• LogD (pH = 7.4): -1.7663697
• Log P: -1.7416644
• 摩尔折射率: 63.1211 cm^3
• 极化性: 22.930597 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.11
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 5