{5-fluoro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanamine

• ChemBase编号: 824155
• 分子式: C16H14FN3O
• 平均质量: 283.3002632
• 单一同位素质量: 283.1120903
• SMILES: n1c(oc(n1)C)c1cc(c2c(cc(cc2)F)CN)ccc1
• Canonical SMILES: NCc1cc(F)ccc1c1cccc(c1)c1nnc(o1)C
• InChI: InChI=1S/C16H14FN3O/c1-10-19-20-16(21-10)12-4-2-3-11(7-12)15-6-5-14(17)8-13(15)9-18/h2-8H,9,18H2,1H3
• InChIKey: SLYNRGAEWHIZDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-fluoro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanamine
• IUPAC传统名: {5-fluoro-2-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}methanamine
• 别名: 1-[4-fluoro-3'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96819764
• LogD (pH = 7.4): -0.017319974
• Log P: 2.0182164
• 摩尔折射率: 90.3519 cm^3
• 极化性: 31.43751 Å^3
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.22
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 3