4-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 576184
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(C(=O)N2c3c(OCC2)cccc3)onc(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOc2c1cccc2)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-20(22-12-13-24-18-9-5-4-8-17(18)22)19-14-16(21-25-19)11-10-15-6-2-1-3-7-15/h1-9,14H,10-13H2
• InChIKey: CNBREZMKRUVLRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-[3-(2-phenylethyl)-1,2-oxazole-5-carbonyl]-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-{[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2948253
• LogD (pH = 7.4): 3.2948256
• Log P: 3.2948256
• Molar Refractivity: 94.4355 cm^3
• Polarizability: 35.682755 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -4.35
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4