4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzamide

• ChemBase ID: 225182
• Molecular Formular: C21H20N2O5
• Molecular Mass: 380.3939
• Monoisotopic Mass: 380.13722175
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C21H20N2O5/c1-12-9-20(25)28-18-11-17(27-2)14(10-16(12)18)5-8-19(24)23-15-6-3-13(4-7-15)21(22)26/h3-4,6-7,9-11H,5,8H2,1-2H3,(H2,22,26)(H,23,24)
• InChIKey: XVEXVBZHSISJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]benzamide
• IUPAC Traditional name: 4-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164281092
• PubChem CID: 56723741

CALCULATED PROPERTIES

• Acid pKa: 13.5483265
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.292342
• LogD (pH = 7.4): 2.292342
• Log P: 2.2923422
• Molar Refractivity: 105.5581 cm^3
• Polarizability: 39.22643 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds