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

• ChemBase ID: 600326
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: n1c2c(oc1CCCc1ccccc1)ccc(C(=O)NCc1cnccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c27-23(25-16-18-9-5-13-24-15-18)19-11-12-21-20(14-19)26-22(28-21)10-4-8-17-6-2-1-3-7-17/h1-3,5-7,9,11-15H,4,8,10,16H2,(H,25,27)
• InChIKey: ARBUTEOAGMEDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404679
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6749945
• LogD (pH = 7.4): 3.7465107
• Log P: 3.7475243
• Molar Refractivity: 107.5185 cm^3
• Polarizability: 42.172638 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -6.06
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7