4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one

• ChemBase ID: 371943
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(C(c1ncccc1)C)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H20N2O2/c1-13-10-19(22)23-18-11-15(7-8-16(13)18)12-21(3)14(2)17-6-4-5-9-20-17/h4-11,14H,12H2,1-3H3
• InChIKey: WKAUXKDZWDSAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-({methyl[1-(pyridin-2-yl)ethyl]amino}methyl)chromen-2-one
• Synonyms: 4-methyl-7-{[methyl(1-pyridin-2-ylethyl)amino]methyl}-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4718915
• LogD (pH = 7.4): 2.965618
• Log P: 3.1811879
• Molar Refractivity: 90.8007 cm^3
• Polarizability: 35.12952 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -1.63
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4