3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 458760
• 分子式: C16H13N5O2
• 平均质量: 307.30672
• 单一同位素质量: 307.10692468
• SMILES: c1(nc(CC2NC(=O)c3c2cccc3)on1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H13N5O2/c1-9-6-7-12(20-19-9)15-18-14(23-21-15)8-13-10-4-2-3-5-11(10)16(22)17-13/h2-7,13H,8H2,1H3,(H,17,22)
• InChIKey: VQLLOLYOHXJMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 13.8645315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2819775
• LogD (pH = 7.4): 1.2819947
• Log P: 1.281995
• 摩尔折射率: 94.85 cm^3
• 极化性: 31.117075 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.13
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3