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

• ChemBase编号: 644097
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(=O)C2CCOCC2)CC(CN(Cc2c(C#N)cccc2)CC1)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC(C1)O)C(=O)C1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c20-11-16-3-1-2-4-17(16)12-21-7-8-22(14-18(23)13-21)19(24)15-5-9-25-10-6-15/h1-4,15,18,23H,5-10,12-14H2
• InChIKey: YBVXOUHTEAYOKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.496642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22471926
• LogD (pH = 7.4): 0.6024845
• Log P: 0.63542354
• 摩尔折射率: 95.3568 cm^3
• 极化性: 36.851383 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.42
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3