4-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile

• ChemBase编号: 386724
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC(CN(CC1)C1CCOCC1)O
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1CCN(CC(C1)O)C1CCOCC1
• InChI: InChI=1S/C18H23N3O3/c19-11-14-1-3-15(4-2-14)18(23)21-8-7-20(12-17(22)13-21)16-5-9-24-10-6-16/h1-4,16-17,22H,5-10,12-13H2
• InChIKey: AMRMFISBHPGJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile
• IUPAC传统名: 4-[6-hydroxy-4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]benzonitrile
• 别名: 4-{[6-hydroxy-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-1-yl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3664215
• LogD (pH = 7.4): -0.59270775
• Log P: 0.30530515
• 摩尔折射率: 91.1395 cm^3
• 极化性: 34.80224 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 2