2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide

• ChemBase编号: 213869
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C21H27NO6/c1-4-13-10-18(25)27-20-14-6-7-21(2,3)28-15(14)11-16(19(13)20)26-12-17(24)22-8-5-9-23/h10-11,23H,4-9,12H2,1-3H3,(H,22,24)
• InChIKey: ZKXLTUCMCXBGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-ethyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3-hydroxypropyl)acetamide

登记号

• PubChem SID: 164269779
• PubChem CID: 4869054

理论计算性质

• Acid pKa: 14.766251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6581637
• LogD (pH = 7.4): 1.6581637
• Log P: 1.6581637
• 摩尔折射率: 104.2868 cm^3
• 极化性: 40.216255 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 7
• 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