N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide

• ChemBase ID: 572941
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nnn(c1)CC)NC(=O)c1cc(CN(Cc2oncc2)C)ccc1
• Canonical SMILES: CCn1nnc(c1)NC(=O)c1cccc(c1)CN(Cc1ccno1)C
• InChI: InChI=1S/C17H20N6O2/c1-3-23-12-16(20-21-23)19-17(24)14-6-4-5-13(9-14)10-22(2)11-15-7-8-18-25-15/h4-9,12H,3,10-11H2,1-2H3,(H,19,24)
• InChIKey: CIAHELPRPGCJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• IUPAC Traditional name: N-(1-ethyl-1,2,3-triazol-4-yl)-3-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}benzamide
• Synonyms: N-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-{[(isoxazol-5-ylmethyl)(methyl)amino]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951262
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60297674
• LogD (pH = 7.4): 1.8951894
• Log P: 2.0137968
• Molar Refractivity: 108.3888 cm^3
• Polarizability: 35.12429 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -3.03
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 7