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

• ChemBase编号: 385918
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1c(onc1CCc1ccccc1)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-21(16-10-6-3-7-11-16)14-18-19-17(20-22-18)13-12-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-14H2,1H3
• InChIKey: XVNXJSXFJJFMEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1275308
• LogD (pH = 7.4): 3.8422241
• Log P: 4.3268614
• 摩尔折射率: 89.5053 cm^3
• 极化性: 34.08659 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: 3.58
• LOG S: -3.28
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6