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

• ChemBase ID: 217792
• Molecular Formular: C18H19N5O5
• Molecular Mass: 385.37396
• Monoisotopic Mass: 385.13861873
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nnn[nH]1
• Canonical SMILES: O=C(Nc1nnn[nH]1)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C18H19N5O5/c1-9-6-14(25)27-16-10-4-5-18(2,3)28-11(10)7-12(15(9)16)26-8-13(24)19-17-20-22-23-21-17/h6-7H,4-5,8H2,1-3H3,(H2,19,20,21,22,23,24)
• InChIKey: SWWFIMDLXLKLFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273702
• PubChem CID: 16407787

CALCULATED PROPERTIES

• Acid pKa: 2.895184
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.23055165
• LogD (pH = 7.4): 0.19011556
• Log P: 1.8013456
• Molar Refractivity: 101.8204 cm^3
• Polarizability: 36.982445 Å^3
• Polar Surface Area: 128.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds