7-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 550219
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2OC)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C19H24N2O5/c1-24-16-3-2-10-26-19(16)6-8-21(9-7-19)18(23)13-4-5-14-15(11-13)25-12-17(22)20-14/h4-5,11,16H,2-3,6-10,12H2,1H3,(H,20,22)
• InChIKey: DDXWWJZRHLANNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 7-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 7-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -2.39

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.363214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3561495
• LogD (pH = 7.4): 0.3561053
• Log P: 0.3561502
• Molar Refractivity: 96.3167 cm^3
• Polarizability: 36.398235 Å^3
• Polar Surface Area: 77.1 Å^2