2-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 383586
• Molecular Formular: C23H21N3O2
• Molecular Mass: 371.43174
• Monoisotopic Mass: 371.16337693
• SMILES: n1c(oc2c1cc(C(=O)NCCc1cnccc1)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C23H21N3O2/c27-23(25-14-12-18-7-4-13-24-16-18)19-9-10-21-20(15-19)26-22(28-21)11-8-17-5-2-1-3-6-17/h1-7,9-10,13,15-16H,8,11-12,14H2,(H,25,27)
• InChIKey: GPBWAQZGZBZAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(2-phenylethyl)-N-[2-(3-pyridinyl)ethyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5007238
• LogD (pH = 7.4): 3.5903113
• Log P: 3.5916169
• Molar Refractivity: 107.6725 cm^3
• Polarizability: 42.17372 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: 3.51
• LOG S: -6.1
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 7