2-{1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 732405
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(c(ncn1CCN1C(=O)OCCC1)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1n(CCN2CCCOC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c23-15-18-9-4-5-10-19(18)21-20(17-7-2-1-3-8-17)24-16-26(21)13-12-25-11-6-14-28-22(25)27/h1-5,7-10,16H,6,11-14H2
• InChIKey: XKBFQECITRMHFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 2-{3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 2-{1-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.113663
• LogD (pH = 7.4): 3.285288
• Log P: 3.288115
• 摩尔折射率: 106.2193 cm^3
• 极化性: 43.12625 Å^3
• 极化表面积: 71.15 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: 3.31
• LOG S: -5.0
• 极化表面积: 71.15 Å^2
• 可自由旋转的化学键: 5