N-(1H-1,2,4-triazol-3-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase ID: 218133
• Molecular Formular: C19H20N4O5
• Molecular Mass: 384.3859
• Monoisotopic Mass: 384.14336976
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nc[nH]n1
• Canonical SMILES: O=C(Nc1n[nH]cn1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C19H20N4O5/c1-10-6-15(25)27-17-11-4-5-19(2,3)28-12(11)7-13(16(10)17)26-8-14(24)22-18-20-9-21-23-18/h6-7,9H,4-5,8H2,1-3H3,(H2,20,21,22,23,24)
• InChIKey: CTWQIGOPPGWUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,2,4-triazol-3-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(1H-1,2,4-triazol-3-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164274043
• PubChem CID: 16408111

CALCULATED PROPERTIES

• Acid pKa: 8.889469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1575825
• LogD (pH = 7.4): 2.1441946
• Log P: 2.157756
• Molar Refractivity: 102.894 cm^3
• Polarizability: 37.797554 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds