2-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 531119
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: N1(C(=O)c2c(C1)cccc2)C(c1nc(no1)c1nnccc1)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H15N5O2/c1-2-14(22-10-11-6-3-4-7-12(11)17(22)23)16-19-15(21-24-16)13-8-5-9-18-20-13/h3-9,14H,2,10H2,1H3
• InChIKey: WBXLSFJTDSOLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 2-{1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-3H-isoindol-1-one
• 别名: 2-{1-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]propyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 15.254258
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0830662
• LogD (pH = 7.4): 2.0830681
• Log P: 2.0830681
• 摩尔折射率: 99.8035 cm^3
• 极化性: 33.027985 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4