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

• ChemBase编号: 486853
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CCC1=O)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C16H22N2O2/c1-4-17-7-8-18(6-5-15(17)19)16(20)14-10-12(2)9-13(3)11-14/h9-11H,4-8H2,1-3H3
• InChIKey: WXSPZYBUHIOZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylbenzoyl)-4-ethyl-1,4-diazepan-5-one
• IUPAC传统名: 1-(3,5-dimethylbenzoyl)-4-ethyl-1,4-diazepan-5-one
• 别名: 1-(3,5-dimethylbenzoyl)-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): 1.8387694
• LogD (pH = 7.4): 1.8387696
• Log P: 1.8387696
• 摩尔折射率: 80.1914 cm^3
• 极化性: 30.059364 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.39
• LOG S: -1.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1