3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 314751
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(nc(nc1C)C)CC(C(=O)N(Cc1cc(OCC=C)ccc1)CC)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)C(Cn1nc(nc1C)C)C)CC
• InChI: InChI=1S/C20H28N4O2/c1-6-11-26-19-10-8-9-18(12-19)14-23(7-2)20(25)15(3)13-24-17(5)21-16(4)22-24/h6,8-10,12,15H,1,7,11,13-14H2,2-5H3
• InChIKey: WRMRUXZXETWKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(dimethyl-1,2,4-triazol-1-yl)-N-ethyl-2-methyl-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}propanamide
• Synonyms: N-[3-(allyloxy)benzyl]-3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-N-ethyl-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9334908
• LogD (pH = 7.4): 2.9344184
• Log P: 2.9344301
• Molar Refractivity: 115.1618 cm^3
• Polarizability: 39.426556 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.16
• LOG S: -4.5
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9