4-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase编号: 624435
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: N1(C(=O)CCN(CC1CC)Cc1ccc(C#N)cc1)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C22H25N3O/c1-2-21-17-24(15-20-10-8-18(14-23)9-11-20)13-12-22(26)25(21)16-19-6-4-3-5-7-19/h3-11,21H,2,12-13,15-17H2,1H3
• InChIKey: KSIRJWWMLUZTCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC传统名: 4-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
• 别名: 4-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3341347
• LogD (pH = 7.4): 3.066578
• Log P: 3.6181898
• 摩尔折射率: 104.3083 cm^3
• 极化性: 40.34892 Å^3

Provided by Chembridge

• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.82