2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 213904
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)Nc1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)c(c2C)CC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C23H25NO5/c1-13(2)15-6-8-16(9-7-15)24-20(25)12-18-14(3)17-10-11-19(27-4)22(28-5)21(17)29-23(18)26/h6-11,13H,12H2,1-5H3,(H,24,25)
• InChIKey: XNYDBCZPKAVDJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-isopropylphenyl)acetamide

Database IDs

• PubChem SID: 164269814
• PubChem CID: 4869123

CALCULATED PROPERTIES

• Acid pKa: 10.943663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9665985
• LogD (pH = 7.4): 3.966476
• Log P: 3.9666002
• Molar Refractivity: 111.8486 cm^3
• Polarizability: 42.500618 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds