4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-(phenylformamido)acetate

• ChemBase ID: 182126
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CNC(=O)c1ccccc1)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CNC(=O)c1ccccc1
• InChI: InChI=1S/C22H21NO5/c1-3-7-18-14(2)17-11-10-16(12-19(17)28-22(18)26)27-20(24)13-23-21(25)15-8-5-4-6-9-15/h4-6,8-12H,3,7,13H2,1-2H3,(H,23,25)
• InChIKey: NVVUQKBBCMIUSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-(phenylformamido)acetate
• IUPAC Traditional name: 4-methyl-2-oxo-3-propylchromen-7-yl 2-(phenylformamido)acetate

Database IDs

• PubChem SID: 164238036
• PubChem CID: 982188

CALCULATED PROPERTIES

• Acid pKa: 14.934126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7235942
• LogD (pH = 7.4): 3.7235942
• Log P: 3.7235942
• Molar Refractivity: 103.9961 cm^3
• Polarizability: 39.92602 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds