3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

• ChemBase ID: 822181
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(NC(=O)c2cc(CN(Cc3oncc3)C)ccc2)ncc(s1)C
• Canonical SMILES: CN(Cc1ccno1)Cc1cccc(c1)C(=O)Nc1ncc(s1)C
• InChI: InChI=1S/C17H18N4O2S/c1-12-9-18-17(24-12)20-16(22)14-5-3-4-13(8-14)10-21(2)11-15-6-7-19-23-15/h3-9H,10-11H2,1-2H3,(H,18,20,22)
• InChIKey: VBMJEDYQBGNMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}-N-(5-methyl-1,3-thiazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5945253
• LogD (pH = 7.4): 2.8860626
• Log P: 3.0044506
• Molar Refractivity: 95.8043 cm^3
• Polarizability: 35.130165 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.38
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6