7-[2-(4-chlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 524406
• Molecular Formular: C19H17ClN2O4
• Molecular Mass: 372.80228
• Monoisotopic Mass: 372.08768471
• SMILES: N1(C(=O)c2cc3c(NC(=O)CO3)cc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClN2O4/c20-14-4-1-12(2-5-14)17-10-22(7-8-25-17)19(24)13-3-6-15-16(9-13)26-11-18(23)21-15/h1-6,9,17H,7-8,10-11H2,(H,21,23)
• InChIKey: QQXKGEQIVHMSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(4-chlorophenyl)morpholine-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-{[2-(4-chlorophenyl)morpholin-4-yl]carbonyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2223902
• LogD (pH = 7.4): 2.2223458
• Log P: 2.222391
• Molar Refractivity: 97.859 cm^3
• Polarizability: 36.83331 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.53
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2