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

• ChemBase编号: 499597
• 分子式: C18H15F4N3O
• 平均质量: 365.3248128
• 单一同位素质量: 365.115125
• SMILES: n1c(noc1CN(Cc1ccc(F)cc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H15F4N3O/c1-25(10-12-2-8-15(19)9-3-12)11-16-23-17(24-26-16)13-4-6-14(7-5-13)18(20,21)22/h2-9H,10-11H2,1H3
• InChIKey: IPDZTMBJUUXLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl)({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (4-fluorobenzyl)methyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.724826
• LogD (pH = 7.4): 4.9104433
• Log P: 4.9984784
• 摩尔折射率: 100.7576 cm^3
• 极化性: 33.11406 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: 4.23
• LOG S: -4.22
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5