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

• ChemBase编号: 860928
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(CC(OCCC1)CN1CCOCC1)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C18H25N3O2/c19-12-16-2-4-17(5-3-16)13-21-6-1-9-23-18(15-21)14-20-7-10-22-11-8-20/h2-5,18H,1,6-11,13-15H2
• InChIKey: BHXPZBMSRYTHNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4305117
• LogD (pH = 7.4): 0.54832673
• Log P: 1.4721092
• 摩尔折射率: 91.026 cm^3
• 极化性: 35.391373 Å^3
• 极化表面积: 48.73 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: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.05
• 极化表面积: 48.73 Å^2
• 可自由旋转的化学键: 4