6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide

• ChemBase ID: 711990
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: c12OC(C(=O)NCc3ncncc3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)NCc1ccncn1
• InChI: InChI=1S/C19H23N3O3/c1-11-12(2)17-15(13(3)16(11)23)5-7-19(4,25-17)18(24)21-9-14-6-8-20-10-22-14/h6,8,10,23H,5,7,9H2,1-4H3,(H,21,24)
• InChIKey: CDNGCVADEPZMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-1-benzopyran-2-carboxamide
• IUPAC Traditional name: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)-3,4-dihydro-1-benzopyran-2-carboxamide
• Synonyms: 6-hydroxy-2,5,7,8-tetramethyl-N-(pyrimidin-4-ylmethyl)chromane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.647618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.958578
• LogD (pH = 7.4): 2.9583597
• Log P: 2.958604
• Molar Refractivity: 95.5531 cm^3
• Polarizability: 36.24368 Å^3
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -2.29
• Polar Surface Area: 84.34 Å^2
• Rotatable Bonds: 3