N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 362317
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H19N3O3/c1-11(2)10-23-14-7-5-4-6-13(14)17(22)18-9-15-19-12(3)8-16(21)20-15/h4-8H,1,9-10H2,2-3H3,(H,18,22)(H,19,20,21)
• InChIKey: XRRXKPFWXFZYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.111363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2587209
• LogD (pH = 7.4): 1.2514207
• Log P: 1.2588198
• Molar Refractivity: 88.5507 cm^3
• Polarizability: 32.988884 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.51
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 6