2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 211596
• 分子式: C15H17NO5
• 平均质量: 291.29918
• 单一同位素质量: 291.11067265
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C15H17NO5/c1-9-11-4-3-10(18)7-13(11)21-15(20)12(9)8-14(19)16-5-2-6-17/h3-4,7,17-18H,2,5-6,8H2,1H3,(H,16,19)
• InChIKey: YPAPKEXLCOWWPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267506
• PubChem CID: 6217218

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.08332908
• LogD (pH = 7.4): -0.06841796
• Log P: 0.08565747
• 摩尔折射率: 76.3116 cm^3
• 极化性: 29.23132 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