2-(morpholin-3-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide

• ChemBase ID: 692114
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: N1c2c(OCC1=O)cc(NC(=O)CC1NCCOC1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)CC1COCCN1
• InChI: InChI=1S/C14H17N3O4/c18-13(6-10-7-20-4-3-15-10)16-9-1-2-11-12(5-9)21-8-14(19)17-11/h1-2,5,10,15H,3-4,6-8H2,(H,16,18)(H,17,19)
• InChIKey: DQIBEYDHCGJWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide
• IUPAC Traditional name: 2-(morpholin-3-yl)-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)acetamide
• Synonyms: 2-(3-morpholinyl)-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.689505
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7094157
• LogD (pH = 7.4): -0.99295026
• Log P: -0.4209458
• Molar Refractivity: 77.2665 cm^3
• Polarizability: 28.956741 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.9
• LOG S: -1.01
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3