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

• ChemBase编号: 225536
• 分子式: C24H31NO5
• 平均质量: 413.50664
• 单一同位素质量: 413.2202231
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO5/c1-15(2)14-28-18-6-7-19-16(3)20(23(27)30-21(19)12-18)8-9-22(26)25-17-10-11-29-24(4,5)13-17/h6-7,12,17H,1,8-11,13-14H2,2-5H3,(H,25,26)
• InChIKey: KUEGNVFMYXBAPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281446
• PubChem CID: 56763724

理论计算性质

• Acid pKa: 15.192723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9392083
• LogD (pH = 7.4): 2.9392114
• Log P: 2.9392114
• 摩尔折射率: 115.2144 cm^3
• 极化性: 44.9306 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 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