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

• ChemBase ID: 733819
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1noc(c1)C(C)C)C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O3/c1-10(2)15-8-12(19-24-15)16(22)18-9-11-5-6-13-14(7-11)21(4)17(23)20(13)3/h5-8,10H,9H2,1-4H3,(H,18,22)
• InChIKey: LELUZBRQBAJLJR-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-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-5-isopropyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-5-isopropylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.359903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8716499
• LogD (pH = 7.4): 1.8716457
• Log P: 1.8716499
• Molar Refractivity: 90.0296 cm^3
• Polarizability: 33.19728 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.41
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 4