1-(4-methylpentanoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one

• ChemBase编号: 713558
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: N1(C(=O)CCN(C(=O)CCC(C)C)CC1)CC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCN(C(=O)CC1)CC(C)C)C
• InChI: InChI=1S/C15H28N2O2/c1-12(2)5-6-14(18)16-8-7-15(19)17(10-9-16)11-13(3)4/h12-13H,5-11H2,1-4H3
• InChIKey: JLXMCNSHBZLKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpentanoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-methylpentanoyl)-4-(2-methylpropyl)-1,4-diazepan-5-one
• 别名: 4-isobutyl-1-(4-methylpentanoyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7219394
• LogD (pH = 7.4): 1.7219399
• Log P: 1.7219399
• 摩尔折射率: 76.8116 cm^3
• 极化性: 30.045649 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3