4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 762592
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(CC(N1CCOCC1)C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H26N2O3/c1-14-10-19(22)24-18-11-16(4-5-17(14)18)13-20(3)12-15(2)21-6-8-23-9-7-21/h4-5,10-11,15H,6-9,12-13H2,1-3H3
• InChIKey: BWIQMFLTYKVJHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)chromen-2-one
• Synonyms: 4-methyl-7-{[methyl(2-morpholin-4-ylpropyl)amino]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8784976
• LogD (pH = 7.4): 0.802524
• Log P: 2.24087
• Molar Refractivity: 95.8857 cm^3
• Polarizability: 37.12488 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.33
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5