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

• ChemBase ID: 343577
• Molecular Formular: C25H22N4O2
• Molecular Mass: 410.46778
• Monoisotopic Mass: 410.17427596
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1cc2nc(oc2cc1)CCc1ccccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H22N4O2/c1-16(24-28-19-9-5-6-10-20(19)29-24)26-25(30)18-12-13-22-21(15-18)27-23(31-22)14-11-17-7-3-2-4-8-17/h2-10,12-13,15-16H,11,14H2,1H3,(H,26,30)(H,28,29)
• InChIKey: PYHZJGJYDLDRGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.401982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3392625
• LogD (pH = 7.4): 4.447196
• Log P: 4.448817
• Molar Refractivity: 117.8058 cm^3
• Polarizability: 47.411922 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.61
• LOG S: -6.87
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 6