N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

• ChemBase编号: 489145
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(onc(c1)C)CN(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: Cc1noc(c1)CN(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O/c1-14-11-17(21-19-14)13-20(16-8-3-2-4-9-16)12-15-7-5-6-10-18-15/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3
• InChIKey: FZRLBNKCPZRMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• IUPAC传统名: N-[(3-methyl-1,2-oxazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine
• 别名: N-[(3-methylisoxazol-5-yl)methyl]-N-(pyridin-2-ylmethyl)cyclohexanamine

理论计算性质

JChem

• Log P: 2.7181025
• 摩尔折射率: 83.4594 cm^3
• 极化性: 32.292213 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91674125
• LogD (pH = 7.4): 2.4626484

Provided by Chembridge

• Log P: 2.74
• LOG S: -1.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0