7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one

• ChemBase ID: 5157
• Molecular Formular: C18H16ClNO3
• Molecular Mass: 329.77754
• Monoisotopic Mass: 329.08187106
• SMILES: O=c1oc2c(c(CNC)c1)ccc(c2)OCc1cccc(Cl)c1
• Canonical SMILES: CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl
• InChI: InChI=1S/C18H16ClNO3/c1-20-10-13-8-18(21)23-17-9-15(5-6-16(13)17)22-11-12-3-2-4-14(19)7-12/h2-9,20H,10-11H2,1H3
• InChIKey: JMGUSOLCNQVZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-chlorophenyl)methoxy]-4-[(methylamino)methyl]chromen-2-one
• Synonyms: 7-[(3-CHLOROBENZYL)OXY]-4-[(METHYLAMINO)METHYL]-2H-CHROMEN-2-ONE

Database IDs

• PubChem SID: 160968587; 99443984
• PubChem CID: 11616886

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32132316
• LogD (pH = 7.4): 1.8713899
• Log P: 3.2985282
• Molar Refractivity: 89.918 cm^3
• Polarizability: 34.87569 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.49
• LOG S: -4.95
• Solubility (Water): 3.70e-03 g/l

DETAILS

DrugBank - DB07513

Drug information: experimental