2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxypropyl)acetamide

• ChemBase编号: 217976
• 分子式: C15H17NO6
• 平均质量: 307.29858
• 单一同位素质量: 307.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(O)C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)O
• InChI: InChI=1S/C15H17NO6/c1-7(17)6-16-13(20)5-10-8(2)14-11(19)3-9(18)4-12(14)22-15(10)21/h3-4,7,17-19H,5-6H2,1-2H3,(H,16,20)
• InChIKey: BTBXRLAVEUKQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxypropyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxypropyl)acetamide

登记号

• PubChem SID: 164273886
• PubChem CID: 16407963

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.133292
• LogD (pH = 7.4): -0.16943488
• Log P: 0.13870743
• 摩尔折射率: 77.8459 cm^3
• 极化性: 29.884375 Å^3
• 极化表面积: 116.09 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