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

• ChemBase编号: 217967
• 分子式: C15H17NO7
• 平均质量: 323.29798
• 单一同位素质量: 323.10050189
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(O)CO)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)O
• InChI: InChI=1S/C15H17NO7/c1-7-10(4-13(21)16-5-9(19)6-17)15(22)23-12-3-8(18)2-11(20)14(7)12/h2-3,9,17-20H,4-6H2,1H3,(H,16,21)
• InChIKey: DVDYNQTZKIFELQ-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-(2,3-dihydroxypropyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2,3-dihydroxypropyl)acetamide

登记号

• PubChem SID: 164273877
• PubChem CID: 16407954

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.91361797
• LogD (pH = 7.4): -1.216345
• Log P: -0.9082025
• 摩尔折射率: 79.3896 cm^3
• 极化性: 30.561264 Å^3
• 极化表面积: 136.32 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: Derivatives & analogs of Natural Compounds