(4-phenylbutan-2-yl)({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 412558
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(nc(on1)CCNC(CCc1ccccc1)C)c1ncccc1
• Canonical SMILES: CC(CCc1ccccc1)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H22N4O/c1-15(10-11-16-7-3-2-4-8-16)20-14-12-18-22-19(23-24-18)17-9-5-6-13-21-17/h2-9,13,15,20H,10-12,14H2,1H3
• InChIKey: TYTZANIEUXVONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-phenylbutan-2-yl)({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: (4-phenylbutan-2-yl)({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: (1-methyl-3-phenylpropyl)[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7055157
• LogD (pH = 7.4): 1.7510506
• Log P: 4.0143876
• 摩尔折射率: 105.2181 cm^3
• 极化性: 36.854855 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.58
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 8