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

• ChemBase编号: 599752
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(oc(cc1)CN1CC(N2CCOCC2)C1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H21N3O2/c20-11-15-3-1-2-4-18(15)19-6-5-17(24-19)14-21-12-16(13-21)22-7-9-23-10-8-22/h1-6,16H,7-10,12-14H2
• InChIKey: SZOYOCCEWCKYEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20016058
• LogD (pH = 7.4): 1.7899739
• Log P: 2.0865982
• 摩尔折射率: 92.5217 cm^3
• 极化性: 37.009678 Å^3
• 极化表面积: 52.64 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: 0.52
• LOG S: -1.26
• 极化表面积: 52.64 Å^2
• 可自由旋转的化学键: 4