5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 548729
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-3-24(15-18-9-11-26-12-10-18)21(25)20-13-19(27-22-20)16-23(2)14-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,14-16H2,1-2H3
• InChIKey: NPPMOLVMMSPKJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-ethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82252985
• LogD (pH = 7.4): 2.2237453
• Log P: 2.3860998
• Molar Refractivity: 107.0747 cm^3
• Polarizability: 40.49208 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.89
• LOG S: -2.67
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8