2-[4-(2,5-dimethylfuran-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 608965
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(C#N)cccc2)c(oc(c1)C)C
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H19N3O3/c1-12-10-22(17-7-5-4-6-15(17)9-20)18(23)11-21(12)19(24)16-8-13(2)25-14(16)3/h4-8,12H,10-11H2,1-3H3
• InChIKey: WNUCGEPWVXVINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dimethylfuran-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,5-dimethylfuran-3-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,5-dimethyl-3-furoyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.248015
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6881039
• LogD (pH = 7.4): 1.6881039
• Log P: 1.6881039
• 摩尔折射率: 93.3918 cm^3
• 极化性: 34.689854 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.64
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 2