N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 219080
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)NC(CO)(CO)C)C)c1ccccc1
• Canonical SMILES: OCC(NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)(CO)C
• InChI: InChI=1S/C21H21NO5/c1-13-17(25)15-9-6-10-16(20(26)22-21(2,11-23)12-24)19(15)27-18(13)14-7-4-3-5-8-14/h3-10,23-24H,11-12H2,1-2H3,(H,22,26)
• InChIKey: UYXBVRMASFBLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274990
• PubChem CID: 16409000

理论计算性质

• Acid pKa: 13.592336
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3973916
• LogD (pH = 7.4): 1.3973914
• Log P: 1.3973917
• 摩尔折射率: 102.1964 cm^3
• 极化性: 38.559162 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds