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

• ChemBase编号: 611379
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(=O)CCN(c2nccc(C#N)c2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)c1nccc(c1)C#N
• InChI: InChI=1S/C20H22N4O/c1-2-18-15-23(19-12-17(13-21)8-10-22-19)11-9-20(25)24(18)14-16-6-4-3-5-7-16/h3-8,10,12,18H,2,9,11,14-15H2,1H3
• InChIKey: KUXXNCALPSVYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1614375
• LogD (pH = 7.4): 3.16162
• Log P: 3.161622
• 摩尔折射率: 98.3508 cm^3
• 极化性: 37.204655 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: 2.42
• LOG S: -3.97
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4