N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(prop-2-yn-1-yl)cyclohexanamine

• ChemBase编号: 518045
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(noc1CN(C1CCCCC1)CC#C)c1cc2c(OCO2)cc1
• Canonical SMILES: C#CCN(C1CCCCC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3/c1-2-10-22(15-6-4-3-5-7-15)12-18-20-19(21-25-18)14-8-9-16-17(11-14)24-13-23-16/h1,8-9,11,15H,3-7,10,12-13H2
• InChIKey: SBZICOBECDDUEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9577724
• LogD (pH = 7.4): 3.562967
• Log P: 3.873135
• 摩尔折射率: 104.3162 cm^3
• 极化性: 36.295708 Å^3
• 极化表面积: 60.62 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: 3.71
• LOG S: -2.6
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6