({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase ID: 652174
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1(c(nnc1)CNCc1cc(OCC(=C)C)ccc1)CCC
• Canonical SMILES: CCCn1cnnc1CNCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C17H24N4O/c1-4-8-21-13-19-20-17(21)11-18-10-15-6-5-7-16(9-15)22-12-14(2)3/h5-7,9,13,18H,2,4,8,10-12H2,1,3H3
• InChIKey: KLLYCLCFNZKKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC Traditional name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• Synonyms: 1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.676331
• LogD (pH = 7.4): 2.028318
• Log P: 2.1702588
• Molar Refractivity: 90.4938 cm^3
• Polarizability: 34.30996 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.45
• LOG S: -1.62
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 9