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

• ChemBase ID: 214095
• Molecular Formular: C20H17NO7
• Molecular Mass: 383.35148
• Monoisotopic Mass: 383.10050189
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO7/c1-10-13(20(25)28-17-6-12(22)5-14(23)19(10)17)7-18(24)21-8-11-2-3-15-16(4-11)27-9-26-15/h2-6,22-23H,7-9H2,1H3,(H,21,24)
• InChIKey: NKLCBWTUNREZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270005
• PubChem CID: 6221893

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7545257
• LogD (pH = 7.4): 1.4517986
• Log P: 1.759941
• Molar Refractivity: 97.5143 cm^3
• Polarizability: 37.621704 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds