N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide

• ChemBase编号: 218776
• 分子式: C21H21NO5
• 平均质量: 367.39514
• 单一同位素质量: 367.14197278
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCC(O)COC)C)c1ccccc1
• Canonical SMILES: COCC(CNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C)O
• InChI: InChI=1S/C21H21NO5/c1-13-18(24)16-9-6-10-17(21(25)22-11-15(23)12-26-2)20(16)27-19(13)14-7-4-3-5-8-14/h3-10,15,23H,11-12H2,1-2H3,(H,22,25)
• InChIKey: CIJNVJFAKIMZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxamide
• IUPAC传统名: N-(2-hydroxy-3-methoxypropyl)-3-methyl-4-oxo-2-phenylchromene-8-carboxamide

登记号

• PubChem SID: 164274686
• PubChem CID: 16408724

理论计算性质

• Acid pKa: 13.37384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7599413
• LogD (pH = 7.4): 1.7599411
• Log P: 1.7599415
• 摩尔折射率: 102.3094 cm^3
• 极化性: 38.6306 Å^3
• 极化表面积: 84.86 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