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 ID: 213756
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269666
• PubChem CID: 4868883

CALCULATED PROPERTIES

• Acid pKa: 14.769911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0126708
• LogD (pH = 7.4): 3.0126708
• Log P: 3.0126708
• Molar Refractivity: 102.0526 cm^3
• Polarizability: 39.56953 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds