N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide

• ChemBase ID: 408982
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)NCc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)CCn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H22N4O3/c1-12(2)9-13-10-14(25-21-13)11-19-17(23)7-8-22-16-6-4-3-5-15(16)20-18(22)24/h3-6,10,12H,7-9,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: LVTIGATUNRMHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanamide
• Synonyms: N-[(3-isobutylisoxazol-5-yl)methyl]-3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.79236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8946488
• LogD (pH = 7.4): 1.89465
• Log P: 1.8946517
• Molar Refractivity: 94.9137 cm^3
• Polarizability: 35.23083 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.42
• LOG S: -2.91
• Polar Surface Area: 92.92 Å^2
• Rotatable Bonds: 7