2-{[6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}benzonitrile

• ChemBase编号: 661289
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: N1(C(=O)COC)CC(CN(Cc2c(C#N)cccc2)CC1)O
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)O)Cc1ccccc1C#N
• InChI: InChI=1S/C16H21N3O3/c1-22-12-16(21)19-7-6-18(10-15(20)11-19)9-14-5-3-2-4-13(14)8-17/h2-5,15,20H,6-7,9-12H2,1H3
• InChIKey: VCHCYLHGQBFMKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7754725
• LogD (pH = 7.4): 0.010952394
• Log P: 0.040296204
• 摩尔折射率: 83.0595 cm^3
• 极化性: 32.061123 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.86
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4