(cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase ID: 701473
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: c1(noc2c1CCCC2)CN(CC1CC=CCC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)CC1CCC=CC1
• InChI: InChI=1S/C16H24N2O/c1-18(11-13-7-3-2-4-8-13)12-15-14-9-5-6-10-16(14)19-17-15/h2-3,13H,4-12H2,1H3
• InChIKey: IFMFKFQGTUMYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC Traditional name: (cyclohex-3-en-1-ylmethyl)(methyl)(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• Synonyms: (cyclohex-3-en-1-ylmethyl)methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• Polarizability: 29.919228 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8107787
• LogD (pH = 7.4): 2.5799844
• Log P: 3.3293693
• Molar Refractivity: 79.8958 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 3.73
• LOG S: -3.28