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

• ChemBase编号: 402933
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)CN(C)C)CC(CN(Cc2c(C#N)cccc2)CC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC(C1)O)C(=O)CN(C)C
• InChI: InChI=1S/C17H24N4O2/c1-19(2)13-17(23)21-8-7-20(11-16(22)12-21)10-15-6-4-3-5-14(15)9-18/h3-6,16,22H,7-8,10-13H2,1-2H3
• InChIKey: IITZOLRTIKYNPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5555115
• LogD (pH = 7.4): -0.27416974
• Log P: 0.10591623
• 摩尔折射率: 90.0351 cm^3
• 极化性: 34.7233 Å^3
• 极化表面积: 70.81 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: -0.01
• LOG S: -3.07
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4