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

• ChemBase编号: 491773
• 分子式: C12H14N4O3
• 平均质量: 262.26456
• 单一同位素质量: 262.10659033
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1cnccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1cccnc1)C
• InChI: InChI=1S/C12H14N4O3/c1-16(7-9-4-3-5-13-6-9)12(17)11-15-14-10(19-11)8-18-2/h3-6H,7-8H2,1-2H3
• InChIKey: HCQGBVDSFDYIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)-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): -0.98630613
• LogD (pH = 7.4): -0.9150429
• Log P: -0.9140333
• 摩尔折射率: 68.6824 cm^3
• 极化性: 25.13397 Å^3
• 极化表面积: 81.35 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: 0
• Log P: -0.7
• LOG S: -0.53
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5