1-(3-cyclohexylpropanoyl)-4-ethyl-1,4-diazepan-5-one

• ChemBase编号: 364226
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C1(=O)N(CCN(C(=O)CCC2CCCCC2)CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C16H28N2O2/c1-2-17-12-13-18(11-10-16(17)20)15(19)9-8-14-6-4-3-5-7-14/h14H,2-13H2,1H3
• InChIKey: DDHZNBSQYDUMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclohexylpropanoyl)-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(3-cyclohexylpropanoyl)-4-ethyl-1,4-diazepan-5-one
• 别名: 1-(3-cyclohexylpropanoyl)-4-ethyl-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): 1.7044244
• LogD (pH = 7.4): 1.7044247
• Log P: 1.7044247
• 摩尔折射率: 79.8168 cm^3
• 极化性: 31.159805 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -1.5
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3