3-(6-methoxypyridin-3-yl)-6-methyl-4H-chromen-4-one

• ChemBase编号: 634873
• 分子式: C16H13NO3
• 平均质量: 267.27932
• 单一同位素质量: 267.08954328
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1coc2c(c1=O)cc(cc2)C
• InChI: InChI=1S/C16H13NO3/c1-10-3-5-14-12(7-10)16(18)13(9-20-14)11-4-6-15(19-2)17-8-11/h3-9H,1-2H3
• InChIKey: COVYHWQGRBNMJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methoxypyridin-3-yl)-6-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(6-methoxypyridin-3-yl)-6-methylchromen-4-one
• 别名: 3-(6-methoxypyridin-3-yl)-6-methyl-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): 3.0699263
• LogD (pH = 7.4): 3.0701013
• Log P: 3.0701036
• 摩尔折射率: 75.4012 cm^3
• 极化性: 28.653616 Å^3
• 极化表面积: 48.42 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: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.92
• 极化表面积: 52.33 Å^2
• 可自由旋转的化学键: 2