3-({6-hydroxy-4-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}methyl)benzonitrile

• ChemBase编号: 529186
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: N1(C(=O)Cn2cncc2)CC(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCN(CC(C1)O)C(=O)Cn1cncc1
• InChI: InChI=1S/C18H21N5O2/c19-9-15-2-1-3-16(8-15)10-21-6-7-23(12-17(24)11-21)18(25)13-22-5-4-20-14-22/h1-5,8,14,17,24H,6-7,10-13H2
• InChIKey: YPDOGZSTHSLPSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-hydroxy-4-[2-(1H-imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({6-hydroxy-4-[2-(imidazol-1-yl)acetyl]-1,4-diazepan-1-yl}methyl)benzonitrile
• 别名: 3-{[6-hydroxy-4-(1H-imidazol-1-ylacetyl)-1,4-diazepan-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0100777
• LogD (pH = 7.4): -0.2023389
• Log P: -0.0058013727
• 摩尔折射率: 93.9565 cm^3
• 极化性: 35.930866 Å^3
• 极化表面积: 85.39 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: -0.28
• LOG S: -3.01
• 极化表面积: 85.39 Å^2
• 可自由旋转的化学键: 4