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

• ChemBase ID: 618333
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: c1(ncn(n1)C)NC(=O)c1cc(CN(Cc2nc(no2)C)CC)ccc1
• Canonical SMILES: CCN(Cc1onc(n1)C)Cc1cccc(c1)C(=O)Nc1ncn(n1)C
• InChI: InChI=1S/C17H21N7O2/c1-4-24(10-15-19-12(2)22-26-15)9-13-6-5-7-14(8-13)16(25)20-17-18-11-23(3)21-17/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,25)
• InChIKey: ACJKDTMCZWEKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.905621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0796281
• LogD (pH = 7.4): 1.7709792
• Log P: 1.7933718
• Molar Refractivity: 112.0864 cm^3
• Polarizability: 36.03201 Å^3
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.85
• LOG S: -2.52
• Polar Surface Area: 101.97 Å^2
• Rotatable Bonds: 7