N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 829116
• Molecular Formular: C15H16N4O3
• Molecular Mass: 300.31254
• Monoisotopic Mass: 300.12224039
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1ncoc1C)C
• Canonical SMILES: O=C(c1ncoc1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C15H16N4O3/c1-9-13(17-8-22-9)14(20)16-7-10-4-5-11-12(6-10)19(3)15(21)18(11)2/h4-6,8H,7H2,1-3H3,(H,16,20)
• InChIKey: ZJZVNFSYHOJGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5615006
• LogD (pH = 7.4): 0.5615006
• Log P: 0.56150067
• Molar Refractivity: 80.3014 cm^3
• Polarizability: 29.534914 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.85
• LOG S: -3.92
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3