2-(1,2-benzoxazol-3-yl)-N-{[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase ID: 616252
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)Cc1noc2c1cccc2)C(C)C
• Canonical SMILES: O=C(Cc1noc2c1cccc2)NCc1cc(=O)[nH]c(n1)C(C)C
• InChI: InChI=1S/C17H18N4O3/c1-10(2)17-19-11(7-16(23)20-17)9-18-15(22)8-13-12-5-3-4-6-14(12)24-21-13/h3-7,10H,8-9H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: FWNJOIPDJFLXMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-benzoxazol-3-yl)-N-{[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1,2-benzoxazol-3-yl)-N-[(2-isopropyl-6-oxo-1H-pyrimidin-4-yl)methyl]acetamide
• Synonyms: 2-(1,2-benzisoxazol-3-yl)-N-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.220665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2051004
• LogD (pH = 7.4): 1.1994127
• Log P: 1.2051791
• Molar Refractivity: 89.1348 cm^3
• Polarizability: 34.427757 Å^3
• Polar Surface Area: 96.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.08
• LOG S: -2.96
• Polar Surface Area: 100.88 Å^2
• Rotatable Bonds: 5