5-methyl-3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 587758
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)n(CC(=O)N1CCCC3(C1)COCC3)c(=O)o2
• InChI: InChI=1S/C18H22N2O4/c1-13-3-4-15-14(9-13)20(17(22)24-15)10-16(21)19-7-2-5-18(11-19)6-8-23-12-18/h3-4,9H,2,5-8,10-12H2,1H3
• InChIKey: VUPPARAIQQFXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 5-methyl-3-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,3-benzoxazol-2-one
• Synonyms: 5-methyl-3-[2-(2-oxa-7-azaspiro[4.5]dec-7-yl)-2-oxoethyl]-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Log P: 1.3096691
• Molar Refractivity: 87.9275 cm^3
• Polarizability: 33.96753 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.187555
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3096691
• LogD (pH = 7.4): 1.3096691

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -3.55
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0