methyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate

• ChemBase ID: 200043
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: C1(OC(=O)c2c(C1)cccc2)(C(=O)Nc1c(C(=O)OC)cccc1)C
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C1(C)OC(=O)c2c(C1)cccc2
• InChI: InChI=1S/C19H17NO5/c1-19(11-12-7-3-4-8-13(12)17(22)25-19)18(23)20-15-10-6-5-9-14(15)16(21)24-2/h3-10H,11H2,1-2H3,(H,20,23)
• InChIKey: KSUHDLSORFHOHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-3-amido)benzoate
• IUPAC Traditional name: methyl 2-(3-methyl-1-oxo-4H-2-benzopyran-3-amido)benzoate

Database IDs

• PubChem SID: 164255953
• PubChem CID: 2958970

CALCULATED PROPERTIES

• Acid pKa: 11.406938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0270953
• LogD (pH = 7.4): 4.027055
• Log P: 4.027096
• Molar Refractivity: 92.2387 cm^3
• Polarizability: 34.778538 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds