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

• ChemBase编号: 616415
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(nc(CC2N(Cc3oc(cc3)C)CCNC2=O)on1)c1nnccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCNC(=O)C1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H18N6O3/c1-11-4-5-12(25-11)10-23-8-7-18-17(24)14(23)9-15-20-16(22-26-15)13-3-2-6-19-21-13/h2-6,14H,7-10H2,1H3,(H,18,24)
• InChIKey: UQVHFSJUPFNDKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.16282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4044803
• LogD (pH = 7.4): 0.337033
• Log P: 0.36285105
• 摩尔折射率: 104.7217 cm^3
• 极化性: 35.29348 Å^3
• 极化表面积: 110.18 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: 8
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.96
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 5