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

• ChemBase ID: 862880
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-15-17(13-25(4)21-15)12-24(3)20(26)19-10-18(27-22-19)14-23(2)11-16-8-6-5-7-9-16/h5-10,13H,11-12,14H2,1-4H3
• InChIKey: YCOCIRCEJBOYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32695937
• LogD (pH = 7.4): 1.7288537
• Log P: 1.8912083
• Molar Refractivity: 117.1401 cm^3
• Polarizability: 39.403706 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.23
• LOG S: -3.0
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7