4-(3-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 568483
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H24N2O4/c22-17(20-11-8-19(9-12-20)7-3-13-25-19)6-10-21-15-4-1-2-5-16(15)24-14-18(21)23/h1-2,4-5H,3,6-14H2
• InChIKey: ZEDCPRBJMNTVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-(3-{1-oxa-8-azaspiro[4.5]decan-8-yl}-3-oxopropyl)-2H-1,4-benzoxazin-3-one
• Synonyms: 4-[3-(1-oxa-8-azaspiro[4.5]dec-8-yl)-3-oxopropyl]-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.26483777
• LogD (pH = 7.4): 0.26483786
• Log P: 0.26483786
• Molar Refractivity: 92.2467 cm^3
• Polarizability: 35.88526 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.15
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3