2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 646376
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: c1(oc(cc1)CN1CC(C1)c1ccncc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C20H17N3O/c21-11-16-3-1-2-4-19(16)20-6-5-18(24-20)14-23-12-17(13-23)15-7-9-22-10-8-15/h1-10,17H,12-14H2
• InChIKey: FBKCSHGOFWBQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1618291
• LogD (pH = 7.4): 1.9727923
• Log P: 2.6821017
• 摩尔折射率: 92.9778 cm^3
• 极化性: 36.797215 Å^3
• 极化表面积: 53.06 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: 2.1
• LOG S: -1.25
• 极化表面积: 53.06 Å^2
• 可自由旋转的化学键: 4