2-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 698207
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: c1(oc(cc1)CN1CC(Oc2c(cccc2C)C)C1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C23H22N2O2/c1-16-6-5-7-17(2)23(16)27-20-14-25(15-20)13-19-10-11-22(26-19)21-9-4-3-8-18(21)12-24/h3-11,20H,13-15H2,1-2H3
• InChIKey: LZZASOWFWDKLGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]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): 3.8013341
• LogD (pH = 7.4): 4.889749
• Log P: 4.9573464
• 摩尔折射率: 106.0627 cm^3
• 极化性: 41.985947 Å^3
• 极化表面积: 49.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.79
• 极化表面积: 49.4 Å^2
• 可自由旋转的化学键: 5