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

• ChemBase编号: 413300
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(nc(no1)CN1C(=O)CCCCCCC1)C(=O)N(C)C
• Canonical SMILES: O=C1CCCCCCCN1Cc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)14(20)13-15-11(16-21-13)10-18-9-7-5-3-4-6-8-12(18)19/h3-10H2,1-2H3
• InChIKey: OFHYYDFPEVMZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[(2-oxoazonan-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[(2-oxoazonan-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• 别名: N,N-dimethyl-3-[(2-oxoazonan-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0143186
• LogD (pH = 7.4): 1.0143188
• Log P: 1.0143188
• 摩尔折射率: 78.647 cm^3
• 极化性: 29.11763 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.16
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3