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

• ChemBase ID: 725202
• Molecular Formular: C13H11N5O4
• Molecular Mass: 301.25754
• Monoisotopic Mass: 301.08110386
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1cc2c(non2)cc1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CC(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C13H11N5O4/c19-11-3-4-18(13(21)15-11)7-12(20)14-6-8-1-2-9-10(5-8)17-22-16-9/h1-5H,6-7H2,(H,14,20)(H,15,19,21)
• InChIKey: VGZPIIPHBWZPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746834
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6624267
• LogD (pH = 7.4): -0.6643298
• Log P: -0.6624024
• Molar Refractivity: 74.3589 cm^3
• Polarizability: 28.61939 Å^3
• Polar Surface Area: 117.43 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: -0.8
• LOG S: -2.02
• Polar Surface Area: 122.88 Å^2
• Rotatable Bonds: 4