2-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-4-carbonitrile

• ChemBase编号: 850743
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: N1(C(=O)c2ccccc2)CC(CN(c2nccc(C#N)c2)CC1)O
• Canonical SMILES: N#Cc1ccnc(c1)N1CCN(CC(C1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c19-11-14-6-7-20-17(10-14)21-8-9-22(13-16(23)12-21)18(24)15-4-2-1-3-5-15/h1-7,10,16,23H,8-9,12-13H2
• InChIKey: MBEZBLGQHOJOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-4-carbonitrile
• IUPAC传统名: 2-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)pyridine-4-carbonitrile
• 别名: 2-(4-benzoyl-6-hydroxy-1,4-diazepan-1-yl)isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.480039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6118475
• LogD (pH = 7.4): 1.6120222
• Log P: 1.6120244
• 摩尔折射率: 91.3191 cm^3
• 极化性: 33.934338 Å^3
• 极化表面积: 80.46 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: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.78
• 极化表面积: 80.46 Å^2
• 可自由旋转的化学键: 2