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

• ChemBase编号: 667848
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(nnc(o1)COC)C(=O)N(CC1N(C)CCCC1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(CC1CCCCN1C)C
• InChI: InChI=1S/C13H22N4O3/c1-16-7-5-4-6-10(16)8-17(2)13(18)12-15-14-11(20-12)9-19-3/h10H,4-9H2,1-3H3
• InChIKey: GBXYNOIWVLHEHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-(methoxymethyl)-N-methyl-N-[(1-methylpiperidin-2-yl)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): -2.8747482
• LogD (pH = 7.4): -1.1225791
• Log P: -0.49205622
• 摩尔折射率: 76.058 cm^3
• 极化性: 28.265566 Å^3
• 极化表面积: 71.7 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: 0.02
• LOG S: -2.59
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5