N-(2,3-dihydroxypropyl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218909
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)O
• InChI: InChI=1S/C23H21NO6/c1-13-16-7-18-19(14-5-3-2-4-6-14)12-29-20(18)9-21(16)30-23(28)17(13)8-22(27)24-10-15(26)11-25/h2-7,9,12,15,25-26H,8,10-11H2,1H3,(H,24,27)
• InChIKey: XKPKLNHUHLDTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274819
• PubChem CID: 16408849

理论计算性质

• Acid pKa: 13.903626
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5052768
• LogD (pH = 7.4): 1.5052767
• Log P: 1.5052769
• 摩尔折射率: 109.4051 cm^3
• 极化性: 44.51799 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 6
• 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