2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile

• ChemBase编号: 595450
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(nccc1)CC1OCCCN(Cc2c(C#N)cccc2)C1
• Canonical SMILES: N#Cc1ccccc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H20N4O/c18-11-15-5-1-2-6-16(15)12-20-8-4-10-22-17(13-20)14-21-9-3-7-19-21/h1-3,5-7,9,17H,4,8,10,12-14H2
• InChIKey: URFCASLPAUJRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile
• 别名: 2-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15543447
• LogD (pH = 7.4): 1.6708736
• Log P: 1.901546
• 摩尔折射率: 96.9248 cm^3
• 极化性: 32.857124 Å^3
• 极化表面积: 54.08 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.33
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 4