4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 748436
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: c1(C(=O)N2c3c(OCC2)cccc3)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C19H17N3O3/c1-24-17-8-4-3-7-16(17)22-13-14(12-20-22)19(23)21-10-11-25-18-9-5-2-6-15(18)21/h2-9,12-13H,10-11H2,1H3
• InChIKey: ZGDGTVBEOYFRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.528143
• LogD (pH = 7.4): 2.5281477
• Log P: 2.5281477
• Molar Refractivity: 94.0265 cm^3
• Polarizability: 36.170773 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.96
• LOG S: -4.18
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 3