N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 439686
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(nonc1C)CC(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)Cc1nonc1C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-12(17-20-16-11)9-13(19)15-10-14(18(2)3)7-5-4-6-8-14/h4-10H2,1-3H3,(H,15,19)
• InChIKey: CJKTYBJQMPASGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.194043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5024197
• LogD (pH = 7.4): -1.1959114
• Log P: 0.8754771
• 摩尔折射率: 77.5975 cm^3
• 极化性: 29.493383 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5