2-methoxy-6-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase ID: 431633
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: C(=O)(c1c(c2nc(n[nH]2)COC)cccc1OC)N(C(C)C)C(C)C
• Canonical SMILES: COCc1n[nH]c(n1)c1cccc(c1C(=O)N(C(C)C)C(C)C)OC
• InChI: InChI=1S/C18H26N4O3/c1-11(2)22(12(3)4)18(23)16-13(8-7-9-14(16)25-6)17-19-15(10-24-5)20-21-17/h7-9,11-12H,10H2,1-6H3,(H,19,20,21)
• InChIKey: ONANAYJYLAZKES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-6-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC Traditional name: N,N-diisopropyl-2-methoxy-6-[5-(methoxymethyl)-2H-1,2,4-triazol-3-yl]benzamide
• Synonyms: N,N-diisopropyl-2-methoxy-6-[3-(methoxymethyl)-1H-1,2,4-triazol-5-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7982774
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.542536
• LogD (pH = 7.4): 2.4034836
• Log P: 2.5446615
• Molar Refractivity: 108.7687 cm^3
• Polarizability: 37.30804 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.5
• LOG S: -3.01
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7