2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 216314
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H29NO5/c1-16(2)12-13-31-23-11-10-20-17(3)21(26(30)32-25(20)18(23)4)14-24(29)27-15-22(28)19-8-6-5-7-9-19/h5-12,22,28H,13-15H2,1-4H3,(H,27,29)
• InChIKey: XLNCXRIMNCUVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC传统名: 2-{4,8-dimethyl-7-[(3-methylbut-2-en-1-yl)oxy]-2-oxochromen-3-yl}-N-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164272224
• PubChem CID: 16406703

理论计算性质

• Acid pKa: 13.997797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8304994
• LogD (pH = 7.4): 3.8304994
• Log P: 3.8304994
• 摩尔折射率: 124.3707 cm^3
• 极化性: 47.730114 Å^3
• 极化表面积: 84.86 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