N-benzyl-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 224837
• Molecular Formular: C25H27NO4
• Molecular Mass: 405.48618
• Monoisotopic Mass: 405.19400835
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)N(Cc1ccccc1)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H27NO4/c1-17(2)16-29-20-10-11-21-18(3)22(25(28)30-23(21)14-20)12-13-24(27)26(4)15-19-8-6-5-7-9-19/h5-11,14H,1,12-13,15-16H2,2-4H3
• InChIKey: IHWTXXUEWKSGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-benzyl-N-methyl-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164280747
• PubChem CID: 52905359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2290225
• LogD (pH = 7.4): 4.2290225
• Log P: 4.2290225
• Molar Refractivity: 117.1912 cm^3
• Polarizability: 45.348778 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds