N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase ID: 481092
• Molecular Formular: C15H14N4O4
• Molecular Mass: 314.29606
• Monoisotopic Mass: 314.10150495
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1nc2c(o1)cccc2)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H14N4O4/c1-19-14(21)9(7-17-15(19)22)6-12(20)16-8-13-18-10-4-2-3-5-11(10)23-13/h2-5,7H,6,8H2,1H3,(H,16,20)(H,17,22)
• InChIKey: QFEFEWPSXXLYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-(1,3-benzoxazol-2-ylmethyl)-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-(1,3-benzoxazol-2-ylmethyl)-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555933
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.55074906
• LogD (pH = 7.4): -0.5510444
• Log P: -0.55074495
• Molar Refractivity: 78.8131 cm^3
• Polarizability: 31.262875 Å^3
• Polar Surface Area: 104.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.86
• LOG S: -2.23
• Polar Surface Area: 109.99 Å^2
• Rotatable Bonds: 4