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

• ChemBase ID: 703475
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1cn(nc1)CC)c2
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(o2)CCCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c1-2-27-16-18(15-25-27)14-24-23(28)19-11-12-21-20(13-19)26-22(29-21)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11-13,15-16H,2,6,9-10,14H2,1H3,(H,24,28)
• InChIKey: BXBBEQGKZGJBNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.365009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7497878
• LogD (pH = 7.4): 3.7498639
• Log P: 3.7498648
• Molar Refractivity: 123.3274 cm^3
• Polarizability: 43.469833 Å^3
• Polar Surface Area: 72.95 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: 4.05
• LOG S: -6.87
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7