3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one

• ChemBase编号: 698878
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(CC2N(Cc3oc(cc3)C)CCNC2=O)onc1C
• Canonical SMILES: Cc1noc(n1)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C14H18N4O3/c1-9-3-4-11(20-9)8-18-6-5-15-14(19)12(18)7-13-16-10(2)17-21-13/h3-4,12H,5-8H2,1-2H3,(H,15,19)
• InChIKey: OIDGQDPWGIIFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-one
• 别名: 4-[(5-methyl-2-furyl)methyl]-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.110696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04575943
• LogD (pH = 7.4): 0.49172047
• Log P: 0.5017851
• 摩尔折射率: 76.6006 cm^3
• 极化性: 28.56088 Å^3
• 极化表面积: 84.4 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.78
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4