N-(2-oxooxolan-3-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 572513
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: n1c(oc2c1cc(C(=O)NC1C(=O)OCC1)cc2)CCc1ccccc1
• Canonical SMILES: O=C1OCCC1NC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C20H18N2O4/c23-19(22-15-10-11-25-20(15)24)14-7-8-17-16(12-14)21-18(26-17)9-6-13-4-2-1-3-5-13/h1-5,7-8,12,15H,6,9-11H2,(H,22,23)
• InChIKey: UIEHTBDUJCIZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxooxolan-3-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-(2-oxooxolan-3-yl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(2-oxotetrahydro-3-furanyl)-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.522192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.520422
• LogD (pH = 7.4): 2.5204234
• Log P: 2.5204234
• Molar Refractivity: 93.9572 cm^3
• Polarizability: 37.186607 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -4.41
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5