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

• ChemBase ID: 403047
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-25-19-16(8-7-9-17(19)24-6)10-22(5)11-18-21-20-13-23(18)15(3)4/h7-9,13,15H,1,10-12H2,2-6H3
• InChIKey: OIUQLEWKLRIKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)methylamine
• Synonyms: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9583464
• LogD (pH = 7.4): 2.2834728
• Log P: 2.289688
• Molar Refractivity: 102.1465 cm^3
• Polarizability: 38.665928 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -2.45
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 9