3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 541479
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(oc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C19H22N4O4/c1-12-15(21-16(27-12)13-3-5-14(26-2)6-4-13)11-23-17(24)19(22-18(23)25)7-9-20-10-8-19/h3-6,20H,7-11H2,1-2H3,(H,22,25)
• InChIKey: SMYMZDKOEZJYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-{[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.134686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7594573
• LogD (pH = 7.4): -2.061849
• Log P: 0.11419777
• Molar Refractivity: 107.6533 cm^3
• Polarizability: 38.114246 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.96
• LOG S: -3.57
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4