2-[(4-butanoyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

• ChemBase编号: 556469
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CCC)CC(CN(Cc2c(C#N)cccc2)CC1)O
• Canonical SMILES: CCCC(=O)N1CCN(CC(C1)O)Cc1ccccc1C#N
• InChI: InChI=1S/C17H23N3O2/c1-2-5-17(22)20-9-8-19(12-16(21)13-20)11-15-7-4-3-6-14(15)10-18/h3-4,6-7,16,21H,2,5,8-9,11-13H2,1H3
• InChIKey: DDADEOVEGXZNNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-butanoyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• IUPAC传统名: 2-[(4-butanoyl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile
• 别名: 2-[(4-butyryl-6-hydroxy-1,4-diazepan-1-yl)methyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4502969
• LogD (pH = 7.4): 1.3221927
• Log P: 1.3595222
• 摩尔折射率: 85.834 cm^3
• 极化性: 33.195614 Å^3
• 极化表面积: 67.57 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.58
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4