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

• ChemBase编号: 402750
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C1CCCCC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-23(14-5-3-2-4-6-14)11-15-21-16(22-24-15)12-7-9-13(10-8-12)17(18,19)20/h7-10,14H,2-6,11H2,1H3
• InChIKey: JHMAXMLEHXVPAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexanamine
• IUPAC传统名: N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)cyclohexanamine
• 别名: N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-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): 2.1421976
• LogD (pH = 7.4): 3.9335244
• Log P: 4.822168
• 摩尔折射率: 96.9428 cm^3
• 极化性: 32.270813 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.0
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4