N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide

• ChemBase ID: 862441
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: C(=O)(N1CC(OCC1)c1ccccc1)Nc1c(nc(cc1)C)C
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)Nc1ccc(nc1C)C
• InChI: InChI=1S/C18H21N3O2/c1-13-8-9-16(14(2)19-13)20-18(22)21-10-11-23-17(12-21)15-6-4-3-5-7-15/h3-9,17H,10-12H2,1-2H3,(H,20,22)
• InChIKey: VRNLOCLGYSPZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide
• Synonyms: N-(2,6-dimethylpyridin-3-yl)-2-phenylmorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.5250025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4689437
• LogD (pH = 7.4): 1.9249023
• Log P: 1.9355705
• Molar Refractivity: 89.7745 cm^3
• Polarizability: 34.05205 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.5
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2