N-(2,3-dihydroxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217632
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(O)CO)C)c(co3)C)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)O
• InChI: InChI=1S/C19H21NO6/c1-9-4-14-17(18-16(9)10(2)8-25-18)11(3)13(19(24)26-14)5-15(23)20-6-12(22)7-21/h4,8,12,21-22H,5-7H2,1-3H3,(H,20,23)
• InChIKey: AYMWDTYMOWJTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273542
• PubChem CID: 16407630

理论计算性质

• Acid pKa: 13.894108
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.88489425
• LogD (pH = 7.4): 0.88489413
• Log P: 0.8848943
• 摩尔折射率: 94.3513 cm^3
• 极化性: 37.127346 Å^3
• 极化表面积: 109.0 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