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

• ChemBase编号: 488355
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(noc1CN(C1CCOCC1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C1CCOCC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-22(13-6-8-23-9-7-13)10-14-20-15(21-24-14)11-2-4-12(5-3-11)16(17,18)19/h2-5,13H,6-10H2,1H3
• InChIKey: ONVFOFZBGPMDBA-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)oxan-4-amine
• IUPAC传统名: N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)oxan-4-amine
• 别名: N-methyl-N-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6666959
• LogD (pH = 7.4): 2.424344
• Log P: 3.0398965
• 摩尔折射率: 94.4041 cm^3
• 极化性: 31.203394 Å^3
• 极化表面积: 51.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.52
• 极化表面积: 51.39 Å^2