N-(1,2-oxazol-3-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 414849
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1nocc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C21H19N3O3/c25-21(22-14-17-11-12-26-24-17)16-9-10-19-18(13-16)23-20(27-19)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-13H,4,7-8,14H2,(H,22,25)
• InChIKey: DMZDVLWEIJFCNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4112124
• LogD (pH = 7.4): 3.4112139
• Log P: 3.411214
• Molar Refractivity: 100.5952 cm^3
• Polarizability: 39.037422 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.38
• LOG S: -5.41
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 7