6-methyl-8-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene

• ChemBase编号: 500891
• 分子式: C16H12N6O2
• 平均质量: 320.30548
• 单一同位素质量: 320.10217365
• SMILES: c1(nc(no1)c1nnccc1)c1c2c(nc3c1CCC3)onc2C
• Canonical SMILES: Cc1noc2c1c(c1onc(n1)c1cccnn1)c1c(n2)CCC1
• InChI: InChI=1S/C16H12N6O2/c1-8-12-13(9-4-2-5-10(9)18-15(12)23-21-8)16-19-14(22-24-16)11-6-3-7-17-20-11/h3,6-7H,2,4-5H2,1H3
• InChIKey: BVCXNVUKPRTFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-8-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• IUPAC传统名: 6-methyl-8-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene
• 别名: 3-methyl-4-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9764781
• LogD (pH = 7.4): 1.9764812
• Log P: 1.9764812
• 摩尔折射率: 107.1355 cm^3
• 极化性: 32.614166 Å^3
• 极化表面积: 103.62 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: 8
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.21
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 2