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

• ChemBase编号: 689219
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CCN(C(=O)C(=O)CC(C)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C20H28N2O3/c1-4-17-14-21(20(25)18(23)12-15(2)3)11-10-19(24)22(17)13-16-8-6-5-7-9-16/h5-9,15,17H,4,10-14H2,1-3H3
• InChIKey: CJNZUQMYITWRIX-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)-4-methylpentane-1,2-dione
• IUPAC传统名: 1-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)-4-methylpentane-1,2-dione
• 别名: 4-benzyl-3-ethyl-1-(4-methyl-2-oxopentanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9858582
• LogD (pH = 7.4): 2.9858582
• Log P: 2.9858582
• 摩尔折射率: 97.3678 cm^3
• 极化性: 37.86913 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.46
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6