8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 441077
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(noc1CN1CCC2(OC(=O)NC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H22N4O3/c1-13-5-2-3-6-14(13)16-20-15(25-21-16)11-22-9-4-7-18(8-10-22)12-19-17(23)24-18/h2-3,5-6H,4,7-12H2,1H3,(H,19,23)
• InChIKey: YVXJNHPWBYYPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.749674
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39778122
• LogD (pH = 7.4): 2.105188
• Log P: 2.5732822
• Molar Refractivity: 104.0105 cm^3
• Polarizability: 36.036602 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -3.58
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 3