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

• ChemBase ID: 224565
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H27NO5/c1-14(2)13-26-16-6-7-17-15(3)18(21(24)27-19(17)12-16)8-9-20(23)22-10-5-11-25-4/h6-7,12H,1,5,8-11,13H2,2-4H3,(H,22,23)
• InChIKey: CIMMCSQYHLGNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280475
• PubChem CID: 52905095

CALCULATED PROPERTIES

• Acid pKa: 15.222222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2938569
• LogD (pH = 7.4): 2.2938578
• Log P: 2.2938578
• Molar Refractivity: 103.5908 cm^3
• Polarizability: 40.13801 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds