6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-2-carbonitrile

• ChemBase编号: 529496
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)CCN(c2nc(C#N)ccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1cccc(n1)C#N
• InChI: InChI=1S/C20H22N4O/c1-2-18-15-23(19-10-6-9-17(13-21)22-19)12-11-20(25)24(18)14-16-7-4-3-5-8-16/h3-10,18H,2,11-12,14-15H2,1H3
• InChIKey: MOMISEJHYHQMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-2-carbonitrile
• IUPAC传统名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-2-carbonitrile
• 别名: 6-(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5471785
• LogD (pH = 7.4): 3.5474687
• Log P: 3.5474725
• 摩尔折射率: 97.9788 cm^3
• 极化性: 37.210777 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4