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

• ChemBase编号: 213756
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C21H27NO5/c1-11(2)22-17(23)10-25-16-9-15-14(7-8-21(5,6)27-15)19-18(16)12(3)13(4)20(24)26-19/h9,11H,7-8,10H2,1-6H3,(H,22,23)
• InChIKey: HMIRDRIJOUBPKC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269666
• PubChem CID: 4868883

理论计算性质

• Acid pKa: 14.769911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0126708
• LogD (pH = 7.4): 3.0126708
• Log P: 3.0126708
• 摩尔折射率: 102.0526 cm^3
• 极化性: 39.56953 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 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