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

• ChemBase编号: 214621
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCCCO)C
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C16H19NO5/c1-9-6-12(19)15-10(2)11(16(21)22-13(15)7-9)8-14(20)17-4-3-5-18/h6-7,18-19H,3-5,8H2,1-2H3,(H,17,20)
• InChIKey: FOXBVRDIXIBPBW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270531
• PubChem CID: 6236250

理论计算性质

• Acid pKa: 7.661308
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5961128
• LogD (pH = 7.4): 0.41086632
• Log P: 0.59907883
• 摩尔折射率: 81.3528 cm^3
• 极化性: 30.990824 Å^3
• 极化表面积: 95.86 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