N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 475966
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H15N5O3/c1-8-11(15(22)18-9(2)17-8)6-14(21)16-7-10-3-4-12-13(5-10)20-23-19-12/h3-5H,6-7H2,1-2H3,(H,16,21)(H,17,18,22)
• InChIKey: GXBQKUUEEXWMIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217195
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29599333
• LogD (pH = 7.4): -0.301717
• Log P: -0.2959046
• Molar Refractivity: 83.2006 cm^3
• Polarizability: 31.748507 Å^3
• Polar Surface Area: 109.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -1.83
• Polar Surface Area: 113.77 Å^2
• Rotatable Bonds: 4