N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 213126
• Molecular Formular: C21H19NO6
• Molecular Mass: 381.37866
• Monoisotopic Mass: 381.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-12-15-4-3-14(23)9-18(15)28-21(25)16(12)5-7-20(24)22-10-13-2-6-17-19(8-13)27-11-26-17/h2-4,6,8-9,23H,5,7,10-11H2,1H3,(H,22,24)
• InChIKey: ONYVUQGNRQNTND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamide

Database IDs

• PubChem SID: 164269036
• PubChem CID: 6236069

CALCULATED PROPERTIES

• Acid pKa: 7.775967
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5057948
• LogD (pH = 7.4): 2.3567066
• Log P: 2.508075
• Molar Refractivity: 100.1344 cm^3
• Polarizability: 38.80979 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds