5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 545279
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: c1(C(=O)N(C2c3c(CCC2)cccc3)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(C1CCCc2c1cccc2)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-26(16-18-9-4-3-5-10-18)17-20-15-22(25-29-20)24(28)27(2)23-14-8-12-19-11-6-7-13-21(19)23/h3-7,9-11,13,15,23H,8,12,14,16-17H2,1-2H3
• InChIKey: NDUOHILYEOTKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7573195
• LogD (pH = 7.4): 4.158455
• Log P: 4.320771
• Molar Refractivity: 115.827 cm^3
• Polarizability: 43.787872 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -4.36
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6