N-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylcyclohexanamine

• ChemBase编号: 588308
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(C1CCCCC1)C
• InChI: InChI=1S/C17H23N3O2/c1-20(14-6-4-3-5-7-14)12-16-18-17(19-22-16)13-8-10-15(21-2)11-9-13/h8-11,14H,3-7,12H2,1-2H3
• InChIKey: UBRZGTBWOJAPTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0674415
• LogD (pH = 7.4): 2.8587759
• Log P: 3.74776
• 摩尔折射率: 97.4323 cm^3
• 极化性: 33.756992 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.5
• LOG S: -2.23
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4