2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 227164
• 分子式: C25H22N2O5
• 平均质量: 430.45258
• 单一同位素质量: 430.15287181
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OCC(=O)NCCc2ncccc2)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OCC(=O)NCCc1ccccn1
• InChI: InChI=1S/C25H22N2O5/c1-30-22-7-4-5-18-15-21(25(29)32-24(18)22)17-8-10-20(11-9-17)31-16-23(28)27-14-12-19-6-2-3-13-26-19/h2-11,13,15H,12,14,16H2,1H3,(H,27,28)
• InChIKey: JEQZLHIZJSKSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(8-methoxy-2-oxochromen-3-yl)phenoxy]-N-[2-(pyridin-2-yl)ethyl]acetamide

登记号

• PubChem SID: 164283074
• PubChem CID: 71754296

理论计算性质

• Acid pKa: 14.527879
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8121097
• LogD (pH = 7.4): 2.8555222
• Log P: 2.856107
• 摩尔折射率: 118.3635 cm^3
• 极化性: 45.823196 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds