[1-(azepan-1-yl)propan-2-yl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 643529
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1CNC(CN1CCCCCC1)C)c1ccccc1
• Canonical SMILES: CC(CN1CCCCCC1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-15(14-22-11-7-2-3-8-12-22)19-13-17-20-18(21-23-17)16-9-5-4-6-10-16/h4-6,9-10,15,19H,2-3,7-8,11-14H2,1H3
• InChIKey: QAGGINGMGUQANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(azepan-1-yl)propan-2-yl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: [1-(azepan-1-yl)propan-2-yl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: (2-azepan-1-yl-1-methylethyl)[(3-phenyl-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): 0.23713191
• LogD (pH = 7.4): 1.9279283
• Log P: 3.4663007
• 摩尔折射率: 103.8411 cm^3
• 极化性: 36.463833 Å^3
• 极化表面积: 54.19 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: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.24
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6