2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase ID: 214592
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCC(C)C
• InChI: InChI=1S/C18H23NO4/c1-10(2)9-19-16(20)8-13-12(4)17-14(22-5)6-11(3)7-15(17)23-18(13)21/h6-7,10H,8-9H2,1-5H3,(H,19,20)
• InChIKey: ZCNPXWKGBGTCNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide

Database IDs

• PubChem SID: 164270502
• PubChem CID: 4967888

CALCULATED PROPERTIES

• Acid pKa: 14.721497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6194181
• LogD (pH = 7.4): 2.6194184
• Log P: 2.6194184
• Molar Refractivity: 88.4216 cm^3
• Polarizability: 34.086254 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds