N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 490225
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: n1c(onc1Cc1ccccc1)CN(C1CCCCC1)CC#C
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-2-13-22(17-11-7-4-8-12-17)15-19-20-18(21-23-19)14-16-9-5-3-6-10-16/h1,3,5-6,9-10,17H,4,7-8,11-15H2
• InChIKey: SFAFYLGLNZIYHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-yn-1-yl)cyclohexanamine
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-yn-1-yl)cyclohexanamine
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N-2-propyn-1-ylcyclohexanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7394412
• LogD (pH = 7.4): 4.0307894
• Log P: 4.148814
• 摩尔折射率: 92.4845 cm^3
• 极化性: 34.904724 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.31
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7