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

• ChemBase编号: 336867
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: n1c(noc1CNCc1ccncc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CNCc1ccncc1)(F)F
• InChI: InChI=1S/C17H15F3N4O/c18-17(19,20)14-3-1-2-13(8-14)9-15-23-16(25-24-15)11-22-10-12-4-6-21-7-5-12/h1-8,22H,9-11H2
• InChIKey: WHPGKJLSZYFXND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3110836
• LogD (pH = 7.4): 3.1395507
• Log P: 3.1725624
• 摩尔折射率: 87.0248 cm^3
• 极化性: 31.782305 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.34
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7