2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 216262
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c1(c(c(=O)oc2c1c(OCC(=C)C)cc(c2)C)CC(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c(OCC(=C)C)cc(c2)C
• InChI: InChI=1S/C26H29NO5/c1-16(2)15-31-22-12-17(3)13-23-25(22)18(4)21(26(29)32-23)14-24(28)27-11-10-19-6-8-20(30-5)9-7-19/h6-9,12-13H,1,10-11,14-15H2,2-5H3,(H,27,28)
• InChIKey: INKLMHOYYUIWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164272172
• PubChem CID: 16406666

理论计算性质

• Acid pKa: 14.67027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.205189
• LogD (pH = 7.4): 4.205189
• Log P: 4.205189
• 摩尔折射率: 123.9529 cm^3
• 极化性: 47.790142 Å^3
• 极化表面积: 73.86 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