2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(4-phenylazepan-1-yl)ethan-1-one

• ChemBase编号: 708098
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(CC(=O)N2CCC(c3ccccc3)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C17H21N3O2/c1-13-16(19-22-18-13)12-17(21)20-10-5-8-15(9-11-20)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3
• InChIKey: HIEWBVLQEPAIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(4-phenylazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(4-phenylazepan-1-yl)ethanone
• 别名: 1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0732272
• LogD (pH = 7.4): 2.0732272
• Log P: 2.0732272
• 摩尔折射率: 84.9579 cm^3
• 极化性: 32.0138 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.51
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3