[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine

• ChemBase ID: 578505
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: c1(CN(C(c2nocc2)C)C)c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN(C(c1nocc1)C)C
• InChI: InChI=1S/C17H22N2O2/c1-12(16-7-8-21-18-16)19(2)11-15-9-13-5-4-6-14(13)10-17(15)20-3/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: BWQUAUMIKLZBCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC Traditional name: [(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• Synonyms: (1-isoxazol-3-ylethyl)[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.461982
• LogD (pH = 7.4): 3.4521966
• Log P: 3.5039115
• Molar Refractivity: 83.9714 cm^3
• Polarizability: 31.945858 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -2.92
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5