2-oxo-N-propyl-N-(pyridin-3-ylmethyl)-2H-chromene-3-carboxamide

• ChemBase ID: 722285
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc2ccccc2oc1=O)Cc1cccnc1
• InChI: InChI=1S/C19H18N2O3/c1-2-10-21(13-14-6-5-9-20-12-14)18(22)16-11-15-7-3-4-8-17(15)24-19(16)23/h3-9,11-12H,2,10,13H2,1H3
• InChIKey: ZJNJGIHTPAMOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-propyl-N-(pyridin-3-ylmethyl)-2H-chromene-3-carboxamide
• IUPAC Traditional name: 2-oxo-N-propyl-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
• Synonyms: 2-oxo-N-propyl-N-(pyridin-3-ylmethyl)-2H-chromene-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3248794
• LogD (pH = 7.4): 2.3961337
• Log P: 2.3971434
• Molar Refractivity: 90.9668 cm^3
• Polarizability: 34.804634 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -1.89
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 5