1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 427813
• Molecular Formular: C14H15N3O2
• Molecular Mass: 257.2878
• Monoisotopic Mass: 257.11642674
• SMILES: n1(c(=O)[nH]c2c1cccc2)Cc1cc(no1)C(C)C
• Canonical SMILES: CC(c1noc(c1)Cn1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H15N3O2/c1-9(2)12-7-10(19-16-12)8-17-13-6-4-3-5-11(13)15-14(17)18/h3-7,9H,8H2,1-2H3,(H,15,18)
• InChIKey: TYRZQMQBBYJQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[(3-isopropylisoxazol-5-yl)methyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.64
• Polar Surface Area: 63.82 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.884396
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5743182
• LogD (pH = 7.4): 2.5743194
• Log P: 2.5743208
• Molar Refractivity: 72.8357 cm^3
• Polarizability: 26.63524 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3