3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-2H-chromen-7-yl propanoate

• ChemBase ID: 192650
• Molecular Formular: C20H16N2O4
• Molecular Mass: 348.35204
• Monoisotopic Mass: 348.111007
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(=O)CC)nc2c(n1C)cccc2
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)oc(=O)c(c2)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H16N2O4/c1-3-18(23)25-13-9-8-12-10-14(20(24)26-17(12)11-13)19-21-15-6-4-5-7-16(15)22(19)2/h4-11H,3H2,1-2H3
• InChIKey: TZGLFTDSHMWZGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-oxo-2H-chromen-7-yl propanoate
• IUPAC Traditional name: 3-(1-methyl-1,3-benzodiazol-2-yl)-2-oxochromen-7-yl propanoate

Database IDs

• PubChem SID: 164248560
• PubChem CID: 700020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.646534
• LogD (pH = 7.4): 3.646721
• Log P: 3.6467233
• Molar Refractivity: 95.0444 cm^3
• Polarizability: 37.705524 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds