N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase ID: 227867
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: n1c([nH]c2c1cccc2)CNC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H21N3O4/c1-13-9-22(27)29-19-11-18(28-2)14(10-15(13)19)7-8-21(26)23-12-20-24-16-5-3-4-6-17(16)25-20/h3-6,9-11H,7-8,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: QPAOQVVJCMQLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

Database IDs

• PubChem SID: 164283777
• PubChem CID: 71754985

CALCULATED PROPERTIES

• Acid pKa: 11.469067
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3821356
• LogD (pH = 7.4): 2.5061402
• Log P: 2.5080311
• Molar Refractivity: 107.7714 cm^3
• Polarizability: 42.534622 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds