1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)butane-1,2-dione

• ChemBase编号: 783839
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1(C(=O)CCN(C(=O)C(=O)CC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(=O)CC
• InChI: InChI=1S/C18H24N2O3/c1-3-15-13-19(18(23)16(21)4-2)11-10-17(22)20(15)12-14-8-6-5-7-9-14/h5-9,15H,3-4,10-13H2,1-2H3
• InChIKey: WZMQXDICZLIHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)butane-1,2-dione
• IUPAC传统名: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)butane-1,2-dione
• 别名: 4-benzyl-3-ethyl-1-(2-oxobutanoyl)-1,4-diazepan-5-one

理论计算性质

Provided by Chembridge

• Log P: 1.17
• LOG S: -2.51
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 88.2182 cm^3
• 极化性: 34.190056 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.325104
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2542703
• LogD (pH = 7.4): 2.2542706
• Log P: 2.2542706