N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 817070
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(ncnn1C)C(NC(=O)c1c(OCC(=C)C)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)10-16(18-20-12-21-23(18)5)22-19(24)15-8-6-7-9-17(15)25-11-14(3)4/h6-9,12-13,16H,3,10-11H2,1-2,4-5H3,(H,22,24)
• InChIKey: SRFNDNGSRBHXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC Traditional name: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• Synonyms: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.069141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2263153
• LogD (pH = 7.4): 3.2263558
• Log P: 3.2263565
• Molar Refractivity: 110.1256 cm^3
• Polarizability: 37.4502 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.5
• LOG S: -4.69
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8