2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide

• ChemBase ID: 859494
• Molecular Formular: C20H20FN3O4
• Molecular Mass: 385.3889032
• Monoisotopic Mass: 385.14378436
• SMILES: N1(c2cc(NC(=O)N3CC(c4ccc(cc4)F)OCC3)ccc2OCC1=O)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C20H20FN3O4/c1-23-16-10-15(6-7-17(16)28-12-19(23)25)22-20(26)24-8-9-27-18(11-24)13-2-4-14(21)5-3-13/h2-7,10,18H,8-9,11-12H2,1H3,(H,22,26)
• InChIKey: MLFNNGHPZULANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide
• Synonyms: 2-(4-fluorophenyl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.660004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6786387
• LogD (pH = 7.4): 1.6786385
• Log P: 1.6786387
• Molar Refractivity: 100.8478 cm^3
• Polarizability: 37.831608 Å^3
• Polar Surface Area: 71.11 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: 1.78
• LOG S: -3.53
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 2