2-(3-phenylpropyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 828572
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1cc(no1)C(C)C)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C24H25N3O3/c1-16(2)20-14-19(30-27-20)15-25-24(28)18-11-12-22-21(13-18)26-23(29-22)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-14,16H,6,9-10,15H2,1-2H3,(H,25,28)
• InChIKey: RVZGDYDILVCXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(3-isopropyl-5-isoxazolyl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.624632
• LogD (pH = 7.4): 4.6246357
• Log P: 4.6246357
• Molar Refractivity: 114.7878 cm^3
• Polarizability: 44.481777 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.58
• LOG S: -7.08
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7