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

• ChemBase编号: 218307
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: c12oc(c(c(=O)c1cccc2C(=O)NCCO)C)c1ccccc1
• Canonical SMILES: OCCNC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C19H17NO4/c1-12-16(22)14-8-5-9-15(19(23)20-10-11-21)18(14)24-17(12)13-6-3-2-4-7-13/h2-9,21H,10-11H2,1H3,(H,20,23)
• InChIKey: PMIXTRZLOQRROF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274217
• PubChem CID: 13920215

理论计算性质

• Acid pKa: 13.46881
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7471498
• LogD (pH = 7.4): 1.7471496
• Log P: 1.74715
• 摩尔折射率: 91.5957 cm^3
• 极化性: 34.246883 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 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