4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one

• ChemBase ID: 549463
• Molecular Formular: C20H19F2NO3
• Molecular Mass: 359.3665664
• Monoisotopic Mass: 359.13329991
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CNCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: CCc1ccc2c(c1)c(CNCc1ccc(c(c1F)F)OC)cc(=O)o2
• InChI: InChI=1S/C20H19F2NO3/c1-3-12-4-6-16-15(8-12)14(9-18(24)26-16)11-23-10-13-5-7-17(25-2)20(22)19(13)21/h4-9,23H,3,10-11H2,1-2H3
• InChIKey: SAARPUNOSOIPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethyl-2H-chromen-2-one
• IUPAC Traditional name: 4-({[(2,3-difluoro-4-methoxyphenyl)methyl]amino}methyl)-6-ethylchromen-2-one
• Synonyms: 4-{[(2,3-difluoro-4-methoxybenzyl)amino]methyl}-6-ethyl-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.122996
• LogD (pH = 7.4): 3.6730618
• Log P: 3.9378774
• Molar Refractivity: 95.1882 cm^3
• Polarizability: 35.969894 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.45
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6