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

• ChemBase编号: 216396
• 分子式: C27H31NO5
• 平均质量: 449.53874
• 单一同位素质量: 449.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC=C(C)C)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC=C(C)C
• InChI: InChI=1S/C27H31NO5/c1-17(2)14-15-32-24-12-10-21-18(3)22(27(31)33-26(21)19(24)4)11-13-25(30)28-16-23(29)20-8-6-5-7-9-20/h5-10,12,14,23,29H,11,13,15-16H2,1-4H3,(H,28,30)
• InChIKey: WZABNXQMTQMZST-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272306
• PubChem CID: 16406750

理论计算性质

• Acid pKa: 14.069551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.275068
• LogD (pH = 7.4): 4.275068
• Log P: 4.2750683
• 摩尔折射率: 128.9717 cm^3
• 极化性: 49.57165 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