6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 339964
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c12OC(C(=O)NCCCc3cnccc3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C22H28N2O3/c1-14-15(2)20-18(16(3)19(14)25)9-10-22(4,27-20)21(26)24-12-6-8-17-7-5-11-23-13-17/h5,7,11,13,25H,6,8-10,12H2,1-4H3,(H,24,26)
• InChIKey: JOSUZAVGQAVIRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: 6-hydroxy-2,5,7,8-tetramethyl-N-[3-(pyridin-3-yl)propyl]-3,4-dihydro-1-benzopyran-2-carboxamide
• Synonyms: 6-hydroxy-2,5,7,8-tetramethyl-N-(3-pyridin-3-ylpropyl)chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.650976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2237415
• LogD (pH = 7.4): 4.3146267
• Log P: 4.3162003
• Molar Refractivity: 106.6101 cm^3
• Polarizability: 40.806393 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.23
• LOG S: -2.77
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5