3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase编号: 752448
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)C)CC(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C15H19N3O2/c1-12(19)18-6-5-17(10-15(20)11-18)9-14-4-2-3-13(7-14)8-16/h2-4,7,15,20H,5-6,9-11H2,1H3
• InChIKey: JPZGTVFMOJDWBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC传统名: 3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• 别名: 3-[(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3927317
• LogD (pH = 7.4): 0.037429705
• Log P: 0.21441774
• 摩尔折射率: 76.6061 cm^3
• 极化性: 29.514957 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.78
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2