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

• ChemBase ID: 217874
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)C
• InChI: InChI=1S/C21H28N2O4/c1-14(2)13-26-16-6-7-17-15(3)18(21(25)27-19(17)12-16)8-9-20(24)22-10-11-23(4)5/h6-7,12H,1,8-11,13H2,2-5H3,(H,22,24)
• InChIKey: OHSXCKICSYJBAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273784
• PubChem CID: 16407863

CALCULATED PROPERTIES

• Acid pKa: 15.285403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58863115
• LogD (pH = 7.4): 1.1598629
• Log P: 2.299518
• Molar Refractivity: 105.701 cm^3
• Polarizability: 40.96472 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds