1-{[4-(2-phenylazetidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 720517
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: c1(C(=O)N2C(CC2)c2ccccc2)nc(oc1)Cn1cnc2c1cccc2
• Canonical SMILES: O=C(N1CCC1c1ccccc1)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c26-21(25-11-10-18(25)15-6-2-1-3-7-15)17-13-27-20(23-17)12-24-14-22-16-8-4-5-9-19(16)24/h1-9,13-14,18H,10-12H2
• InChIKey: BDPRZTXTWVLPMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(2-phenylazetidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-{[4-(2-phenylazetidine-1-carbonyl)-1,3-oxazol-2-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-({4-[(2-phenylazetidin-1-yl)carbonyl]-1,3-oxazol-2-yl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.301611
• LogD (pH = 7.4): 2.5737486
• Log P: 2.5792286
• Molar Refractivity: 100.1932 cm^3
• Polarizability: 39.205208 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.92
• LOG S: -2.6
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4