N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 410826
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: O1C(C(=O)NCc2c(nccc2)N(CC)CC)CCc2c1cccc2
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCc2c(O1)cccc2)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-23(4-2)19-16(9-7-13-21-19)14-22-20(24)18-12-11-15-8-5-6-10-17(15)25-18/h5-10,13,18H,3-4,11-12,14H2,1-2H3,(H,22,24)
• InChIKey: NRXLYCUTAHPCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• Synonyms: N-{[2-(diethylamino)pyridin-3-yl]methyl}chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.891517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6277719
• LogD (pH = 7.4): 3.3049042
• Log P: 3.3296227
• Molar Refractivity: 99.6756 cm^3
• Polarizability: 37.886707 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.31
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6