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

• ChemBase编号: 326308
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-3-8-19(9-4-1)13-14-22-24-23(27-25-22)18-26-16-7-12-21(15-17-26)20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
• InChIKey: ZAVLIODGESZXFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0569391
• LogD (pH = 7.4): 4.7870684
• Log P: 5.31099
• 摩尔折射率: 109.8777 cm^3
• 极化性: 41.7775 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.7
• LOG S: -4.7
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6