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

• ChemBase ID: 493768
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: n1oc(c(c1C)CCCNC1CC2(OCC1)CCOCC2)C
• Canonical SMILES: Cc1onc(c1CCCNC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C17H28N2O3/c1-13-16(14(2)22-19-13)4-3-8-18-15-5-9-21-17(12-15)6-10-20-11-7-17/h15,18H,3-12H2,1-2H3
• InChIKey: VKIQAXQZSWSZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• Synonyms: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4229567
• LogD (pH = 7.4): -1.9103638
• Log P: 0.8064423
• Molar Refractivity: 86.6858 cm^3
• Polarizability: 33.32236 Å^3
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.93
• LOG S: -2.87
• Polar Surface Area: 56.52 Å^2
• Rotatable Bonds: 5