2-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 738076
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1ncncc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C22H20N4O2/c27-22(24-14-18-11-12-23-15-25-18)17-9-10-20-19(13-17)26-21(28-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,15H,4,7-8,14H2,(H,24,27)
• InChIKey: BQVXFMCADZCTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(3-phenylpropyl)-N-(pyrimidin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(3-phenylpropyl)-N-(4-pyrimidinylmethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.123134
• LogD (pH = 7.4): 3.123158
• Log P: 3.1231582
• Molar Refractivity: 105.8175 cm^3
• Polarizability: 41.26948 Å^3
• Polar Surface Area: 80.91 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: 2.95
• LOG S: -5.58
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 7