N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide

• ChemBase编号: 216487
• 分子式: C19H23NO5
• 平均质量: 345.38962
• 单一同位素质量: 345.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C19H23NO5/c1-12(2)11-24-14-5-6-15-13(3)16(19(23)25-17(15)9-14)10-18(22)20-7-4-8-21/h5-6,9,21H,1,4,7-8,10-11H2,2-3H3,(H,20,22)
• InChIKey: KSSXMQJXJQNROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetamide

登记号

• PubChem SID: 164272397
• PubChem CID: 8016143

理论计算性质

• Acid pKa: 14.625121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2061626
• LogD (pH = 7.4): 1.2061626
• Log P: 1.2061626
• 摩尔折射率: 94.2386 cm^3
• 极化性: 36.391026 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 8
• 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