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

• ChemBase编号: 225497
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=C)C)C)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO5/c1-14(2)13-28-20-8-7-18-15(3)19(23(27)30-22(18)16(20)4)11-21(26)25-17-9-10-29-24(5,6)12-17/h7-8,17H,1,9-13H2,2-6H3,(H,25,26)
• InChIKey: BVPHKFAPAMLUEL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281407
• PubChem CID: 56763690

理论计算性质

• Acid pKa: 14.690466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.008064
• LogD (pH = 7.4): 3.008064
• Log P: 3.008064
• 摩尔折射率: 115.6546 cm^3
• 极化性: 44.856228 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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