3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide

• ChemBase ID: 565840
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: c1(CN(C(CC(=O)NC)C)C)c(cc2c(c1)CCC2)OC
• Canonical SMILES: CNC(=O)CC(N(Cc1cc2CCCc2cc1OC)C)C
• InChI: InChI=1S/C17H26N2O2/c1-12(8-17(20)18-2)19(3)11-15-9-13-6-5-7-14(13)10-16(15)21-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,20)
• InChIKey: VLHHUNIGXIYTGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide
• IUPAC Traditional name: 3-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino}-N-methylbutanamide
• Synonyms: 3-[[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl](methyl)amino]-N-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.846343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.63143927
• LogD (pH = 7.4): 1.1026024
• Log P: 2.3129613
• Molar Refractivity: 85.8668 cm^3
• Polarizability: 33.107327 Å^3
• Polar Surface Area: 41.57 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: 2.5
• LOG S: -3.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6