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

• ChemBase编号: 218598
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)O
• InChI: InChI=1S/C19H23NO6/c1-11(2)10-25-14-4-5-15-12(3)16(19(24)26-17(15)6-14)7-18(23)20-8-13(22)9-21/h4-6,13,21-22H,1,7-10H2,2-3H3,(H,20,23)
• InChIKey: KLTFQUBWYOZLID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274508
• PubChem CID: 16408552

理论计算性质

• Acid pKa: 13.883781
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5158679
• LogD (pH = 7.4): 0.51586777
• Log P: 0.51586795
• 摩尔折射率: 95.3357 cm^3
• 极化性: 37.038242 Å^3
• 极化表面积: 105.09 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