N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 830979
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1n[nH]c(c1)C1CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C24H24N4O2/c29-24(25-15-19-14-20(28-27-19)17-9-10-17)18-11-12-22-21(13-18)26-23(30-22)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,11-14,17H,4,7-10,15H2,(H,25,29)(H,27,28)
• InChIKey: VUIYPVNJILLLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.872068
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9740596
• LogD (pH = 7.4): 3.9741817
• Log P: 3.9741833
• Molar Refractivity: 115.1837 cm^3
• Polarizability: 44.583214 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.22
• LOG S: -7.09
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8