N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase编号: 218736
• 分子式: C25H27NO5
• 平均质量: 421.48558
• 单一同位素质量: 421.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C25H27NO5/c1-16(2)15-30-20-8-9-21-17(3)22(25(29)31-23(21)14-20)10-11-24(28)26-13-12-18-4-6-19(27)7-5-18/h4-9,14,27H,1,10-13,15H2,2-3H3,(H,26,28)
• InChIKey: JQWUXIVBIBSOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

登记号

• PubChem SID: 164274646
• PubChem CID: 16408687

理论计算性质

• Acid pKa: 9.504587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9903994
• LogD (pH = 7.4): 3.9870622
• Log P: 3.9904425
• 摩尔折射率: 119.0304 cm^3
• 极化性: 45.952213 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 9
• 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