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

• ChemBase编号: 217596
• 分子式: C16H19NO7
• 平均质量: 337.32456
• 单一同位素质量: 337.11615195
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(O)COC)C
• Canonical SMILES: COCC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)O
• InChI: InChI=1S/C16H19NO7/c1-8-11(5-14(21)17-6-10(19)7-23-2)16(22)24-13-4-9(18)3-12(20)15(8)13/h3-4,10,18-20H,5-7H2,1-2H3,(H,17,21)
• InChIKey: FWSVPUBBBRVYFU-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-hydroxy-3-methoxypropyl)acetamide
• IUPAC传统名: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-3-methoxypropyl)acetamide

登记号

• PubChem SID: 164273506
• PubChem CID: 16407595

理论计算性质

• Acid pKa: 7.3986845
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.27049145
• LogD (pH = 7.4): -0.5732184
• Log P: -0.26507604
• 摩尔折射率: 84.1408 cm^3
• 极化性: 32.452194 Å^3
• 极化表面积: 125.32 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