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

• ChemBase编号: 426653
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(noc1CCNC(CCc1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(CCc1ccccc1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H22N4O/c1-15(9-10-16-6-3-2-4-7-16)21-13-11-18-22-19(23-24-18)17-8-5-12-20-14-17/h2-8,12,14-15,21H,9-11,13H2,1H3
• InChIKey: CWFPFHBVYACBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: (4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: (1-methyl-3-phenylpropyl)[2-(3-pyridin-3-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): 0.3120334
• LogD (pH = 7.4): 1.3596809
• Log P: 3.6272745
• 摩尔折射率: 105.5901 cm^3
• 极化性: 36.84654 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: 2.18
• LOG S: -2.41
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 8