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

• ChemBase编号: 213838
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NC(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NC(C)C)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C21H27NO5/c1-6-13-9-18(24)26-20-14-7-8-21(4,5)27-15(14)10-16(19(13)20)25-11-17(23)22-12(2)3/h9-10,12H,6-8,11H2,1-5H3,(H,22,23)
• InChIKey: VLUQROFRFLIWCU-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-({4-ethyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-isopropylacetamide

登记号

• PubChem SID: 164269748
• PubChem CID: 4869002

理论计算性质

• Acid pKa: 14.770697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.061689
• LogD (pH = 7.4): 3.061689
• Log P: 3.061689
• 摩尔折射率: 102.2965 cm^3
• 极化性: 39.56965 Å^3
• 极化表面积: 73.86 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