2-(4-cyclohexyl-6-hydroxy-1,4-diazepane-1-carbonyl)benzonitrile

• ChemBase编号: 720763
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2c(C#N)cccc2)CC(CN(CC1)C1CCCCC1)O
• Canonical SMILES: N#Cc1ccccc1C(=O)N1CCN(CC(C1)O)C1CCCCC1
• InChI: InChI=1S/C19H25N3O2/c20-12-15-6-4-5-9-18(15)19(24)22-11-10-21(13-17(23)14-22)16-7-2-1-3-8-16/h4-6,9,16-17,23H,1-3,7-8,10-11,13-14H2
• InChIKey: MOXPCHRVSHBCBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexyl-6-hydroxy-1,4-diazepane-1-carbonyl)benzonitrile
• IUPAC传统名: 2-(4-cyclohexyl-6-hydroxy-1,4-diazepane-1-carbonyl)benzonitrile
• 别名: 2-[(4-cyclohexyl-6-hydroxy-1,4-diazepan-1-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.496141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77694863
• LogD (pH = 7.4): 0.96376354
• Log P: 2.1433897
• 摩尔折射率: 93.6782 cm^3
• 极化性: 35.938023 Å^3
• 极化表面积: 67.57 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: 1.02
• LOG S: -2.72
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2