N-(2-methoxyethyl)-4-methyl-3-{[(2,2,2-trifluoroethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 431626
• Molecular Formular: C17H22F3N3O4
• Molecular Mass: 389.3694896
• Monoisotopic Mass: 389.15624086
• SMILES: N1(c2cc(C(=O)NCCOC)ccc2OCC1CC(=O)NCC(F)(F)F)C
• Canonical SMILES: COCCNC(=O)c1ccc2c(c1)N(C)C(CO2)CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H22F3N3O4/c1-23-12(8-15(24)22-10-17(18,19)20)9-27-14-4-3-11(7-13(14)23)16(25)21-5-6-26-2/h3-4,7,12H,5-6,8-10H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: MSWWKMCPUNZZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-4-methyl-3-{[(2,2,2-trifluoroethyl)carbamoyl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: N-(2-methoxyethyl)-4-methyl-3-{[(2,2,2-trifluoroethyl)carbamoyl]methyl}-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: N-(2-methoxyethyl)-4-methyl-3-{2-oxo-2-[(2,2,2-trifluoroethyl)amino]ethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9259971
• LogD (pH = 7.4): 0.92378384
• Log P: 0.9260271
• Molar Refractivity: 92.6226 cm^3
• Polarizability: 34.051292 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.35
• LOG S: -2.2
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8