N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase ID: 762988
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1c(occ1CNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-2-4-15(5-3-1)18-21-17(14-23-18)13-20-16-6-9-24-19(12-16)7-10-22-11-8-19/h1-5,14,16,20H,6-13H2
• InChIKey: FEJWTBWMEAJYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: 1,9-dioxaspiro[5.5]undec-4-yl[(2-phenyl-1,3-oxazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3532237
• LogD (pH = 7.4): 0.33086264
• Log P: 1.4258691
• Molar Refractivity: 101.4354 cm^3
• Polarizability: 36.448875 Å^3
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -2.44
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 4