N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)oxan-4-amine

• ChemBase ID: 636111
• Molecular Formular: C23H30N2O
• Molecular Mass: 350.4971
• Monoisotopic Mass: 350.23581359
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC1CCOCC1
• Canonical SMILES: CN(C1(CNC2CCOCC2)Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-25(17-19-7-3-2-4-8-19)23(18-24-22-11-13-26-14-12-22)15-20-9-5-6-10-21(20)16-23/h2-10,22,24H,11-18H2,1H3
• InChIKey: XBBWUKIYRLBKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)oxan-4-amine
• IUPAC Traditional name: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)oxan-4-amine
• Synonyms: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)tetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3711479
• LogD (pH = 7.4): 0.63999695
• Log P: 3.547984
• Molar Refractivity: 108.0376 cm^3
• Polarizability: 42.365997 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -2.94
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6