N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 686616
• Molecular Formular: C26H24N4O2
• Molecular Mass: 424.49436
• Monoisotopic Mass: 424.18992603
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)c1cc2nc(oc2cc1)CCCc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H24N4O2/c1-30(17-24-27-20-11-5-6-12-21(20)28-24)26(31)19-14-15-23-22(16-19)29-25(32-23)13-7-10-18-8-3-2-4-9-18/h2-6,8-9,11-12,14-16H,7,10,13,17H2,1H3,(H,27,28)
• InChIKey: OSZFJDVKVUKXED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-N-methyl-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.423863
• LogD (pH = 7.4): 4.5464315
• Log P: 4.5482974
• Molar Refractivity: 122.8096 cm^3
• Polarizability: 49.25881 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.53
• LOG S: -6.85
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 7