2-{5-methyl-4-[(5-methylfuran-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 422894
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: N1(C(=O)CN(C(C1)C)Cc1oc(cc1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1ccc(o1)C
• InChI: InChI=1S/C18H19N3O2/c1-13-10-21(17-6-4-3-5-15(17)9-19)18(22)12-20(13)11-16-8-7-14(2)23-16/h3-8,13H,10-12H2,1-2H3
• InChIKey: WTMLXTIFSKFVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-4-[(5-methylfuran-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-methyl-4-[(5-methylfuran-2-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{5-methyl-4-[(5-methyl-2-furyl)methyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.48867
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6992395
• LogD (pH = 7.4): 2.0451498
• Log P: 2.051948
• 摩尔折射率: 87.7905 cm^3
• 极化性: 33.42402 Å^3
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.75
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 3