N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide

• ChemBase ID: 698995
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C(=O)(c1cc(nc(c1)C)C)NC[C@@H]1Oc2c(CC1)cccc2
• Canonical SMILES: Cc1nc(C)cc(c1)C(=O)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12-9-15(10-13(2)20-12)18(21)19-11-16-8-7-14-5-3-4-6-17(14)22-16/h3-6,9-10,16H,7-8,11H2,1-2H3,(H,19,21)/t16-/m1/s1
• InChIKey: SOWLADNBQVFBBW-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-2,6-dimethylpyridine-4-carboxamide
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-2,6-dimethylisonicotinamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.395026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2014024
• LogD (pH = 7.4): 2.2798042
• Log P: 2.2809038
• Molar Refractivity: 85.1922 cm^3
• Polarizability: 32.6227 Å^3
• Polar Surface Area: 51.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -3.86
• Polar Surface Area: 51.22 Å^2