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

• ChemBase ID: 696506
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c(oc2c1cc(C(=O)N(CCn1nccc1)CC)cc2)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C23H24N4O2/c1-2-26(15-16-27-14-6-13-24-27)23(28)19-10-11-21-20(17-19)25-22(29-21)12-9-18-7-4-3-5-8-18/h3-8,10-11,13-14,17H,2,9,12,15-16H2,1H3
• InChIKey: DMVGEUWVSRGFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6060858
• LogD (pH = 7.4): 3.6062183
• Log P: 3.60622
• Molar Refractivity: 123.0995 cm^3
• Polarizability: 43.553917 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.52
• LOG S: -5.39
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 7