2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 212415
• 分子式: C16H19NO5
• 平均质量: 305.32576
• 单一同位素质量: 305.12632271
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C16H19NO5/c1-9-11-4-5-13(19)10(2)15(11)22-16(21)12(9)8-14(20)17-6-3-7-18/h4-5,18-19H,3,6-8H2,1-2H3,(H,17,20)
• InChIKey: HPDSHIRRENJLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164268325
• PubChem CID: 6235801

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5982432
• LogD (pH = 7.4): 0.53730685
• Log P: 0.59907883
• 摩尔折射率: 81.3528 cm^3
• 极化性: 30.990747 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