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

• ChemBase编号: 442411
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(on1)CC1C(=O)Nc2c1c(cc(c2)C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CC1C(=O)Nc2c1c(C)cc(c2)C
• InChI: InChI=1S/C18H17N5O2/c1-9-6-10(2)16-12(18(24)19-14(16)7-9)8-15-20-17(23-25-15)13-5-4-11(3)21-22-13/h4-7,12H,8H2,1-3H3,(H,19,24)
• InChIKey: BMXUYHFRGUJWCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.249306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5859783
• LogD (pH = 7.4): 2.5859895
• Log P: 2.585996
• 摩尔折射率: 106.3163 cm^3
• 极化性: 34.84064 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: 2.59
• LOG S: -3.86
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 3