3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4H-chromen-4-one

• ChemBase编号: 482109
• 分子式: C18H12N2O3
• 平均质量: 304.29948
• 单一同位素质量: 304.08479225
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1c(c2nnc(o2)C)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C18H12N2O3/c1-11-19-20-18(23-11)13-7-3-2-6-12(13)15-10-22-16-9-5-4-8-14(16)17(15)21/h2-10H,1H3
• InChIKey: AAOXFAVQJFYTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4H-chromen-4-one
• IUPAC传统名: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]chromen-4-one
• 别名: 3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.466843
• LogD (pH = 7.4): 2.4668431
• Log P: 2.4668431
• 摩尔折射率: 96.2081 cm^3
• 极化性: 32.419353 Å^3
• 极化表面积: 65.22 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.31
• 极化表面积: 69.13 Å^2
• 可自由旋转的化学键: 2