N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 535230
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(noc(c1)C(C)C)C(=O)NCCc1nc2c([nH]1)cccc2C
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C17H20N4O2/c1-10(2)14-9-13(21-23-14)17(22)18-8-7-15-19-12-6-4-5-11(3)16(12)20-15/h4-6,9-10H,7-8H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: KBFAMNLYYGRRCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-isopropyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.053393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.337884
• LogD (pH = 7.4): 2.7112856
• Log P: 2.7193463
• Molar Refractivity: 87.8391 cm^3
• Polarizability: 33.9533 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.27
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5