N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218347
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(CO)(CO)CC)C)c(co3)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)(CO)CO
• InChI: InChI=1S/C21H25NO6/c1-5-21(9-23,10-24)22-16(25)7-14-13(4)18-15(28-20(14)26)6-11(2)17-12(3)8-27-19(17)18/h6,8,23-24H,5,7,9-10H2,1-4H3,(H,22,25)
• InChIKey: MEPYYHPALVXWMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274257
• PubChem CID: 16408317

理论计算性质

• Acid pKa: 12.701925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6879933
• LogD (pH = 7.4): 1.6879914
• Log P: 1.6879934
• 摩尔折射率: 103.5135 cm^3
• 极化性: 40.799614 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