2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide

• ChemBase编号: 218204
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)(CO)CO
• InChI: InChI=1S/C20H23NO6/c1-4-20(9-22,10-23)21-18(24)6-15-12(3)14-5-13-11(2)8-26-16(13)7-17(14)27-19(15)25/h5,7-8,22-23H,4,6,9-10H2,1-3H3,(H,21,24)
• InChIKey: UQGVYVLQHZIEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-ethyl-1,3-dihydroxypropan-2-yl)acetamide

登记号

• PubChem SID: 164274114
• PubChem CID: 16408182

理论计算性质

• Acid pKa: 12.6186905
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1745719
• LogD (pH = 7.4): 1.1745696
• Log P: 1.174572
• 摩尔折射率: 98.4723 cm^3
• 极化性: 39.03642 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