N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 503987
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c([nH]1)cccc3)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H22N4O2/c30-25(26-15-14-23-27-19-8-4-5-9-20(19)28-23)18-11-12-22-21(16-18)29-24(31-22)13-10-17-6-2-1-3-7-17/h1-9,11-12,16H,10,13-15H2,(H,26,30)(H,27,28)
• InChIKey: YWHXEAISNQEWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8903575
• LogD (pH = 7.4): 4.1132197
• Log P: 4.1170654
• Molar Refractivity: 118.0113 cm^3
• Polarizability: 47.413063 Å^3
• Polar Surface Area: 83.81 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: 4.2
• LOG S: -6.99
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 7