N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 826023
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)N(CCc1c[nH]nc1)C)c2
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C23H24N4O2/c1-27(13-12-18-15-24-25-16-18)23(28)19-10-11-21-20(14-19)26-22(29-21)9-5-8-17-6-3-2-4-7-17/h2-4,6-7,10-11,14-16H,5,8-9,12-13H2,1H3,(H,24,25)
• InChIKey: MDIDDRDSDGDTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-methyl-2-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29559
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7815757
• LogD (pH = 7.4): 3.781716
• Log P: 3.781718
• Molar Refractivity: 113.0145 cm^3
• Polarizability: 43.55343 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -5.79
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 8