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

• ChemBase ID: 360919
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: n1c(n(c2c1cc(CNC(=O)c1cc(no1)CC(C)C)cc2)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-14-9-17(24-21-14)18(23)19-10-13-5-6-16-15(8-13)20-12(3)22(16)4/h5-6,8-9,11H,7,10H2,1-4H3,(H,19,23)
• InChIKey: OQVHRIAXHWRWMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.417677
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5940611
• LogD (pH = 7.4): 2.2310848
• Log P: 2.2530746
• Molar Refractivity: 92.5811 cm^3
• Polarizability: 35.706387 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.5
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5