6-ethyl-4-{[(pyridin-4-ylmethyl)amino]methyl}-2H-chromen-2-one

• ChemBase ID: 645426
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)CC)CNCc1ccncc1
• Canonical SMILES: CCc1ccc2c(c1)c(CNCc1ccncc1)cc(=O)o2
• InChI: InChI=1S/C18H18N2O2/c1-2-13-3-4-17-16(9-13)15(10-18(21)22-17)12-20-11-14-5-7-19-8-6-14/h3-10,20H,2,11-12H2,1H3
• InChIKey: JGTDSDRFXCWCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{[(pyridin-4-ylmethyl)amino]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-ethyl-4-{[(pyridin-4-ylmethyl)amino]methyl}chromen-2-one
• Synonyms: 6-ethyl-4-{[(pyridin-4-ylmethyl)amino]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18141772
• LogD (pH = 7.4): 1.9136547
• Log P: 2.5924723
• Molar Refractivity: 86.1353 cm^3
• Polarizability: 33.20865 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -0.29
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5