dimethyl(2-{4-[2-(5-methylfuran-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)amine

• ChemBase ID: 576533
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n1n(cc(n1)c1c(c2oc(cc2)C)cccc1)C(CN(C)C)C
• Canonical SMILES: CN(CC(n1nnc(c1)c1ccccc1c1ccc(o1)C)C)C
• InChI: InChI=1S/C18H22N4O/c1-13(11-21(3)4)22-12-17(19-20-22)15-7-5-6-8-16(15)18-10-9-14(2)23-18/h5-10,12-13H,11H2,1-4H3
• InChIKey: SCISLNTZEPQPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{4-[2-(5-methylfuran-2-yl)phenyl]-1H-1,2,3-triazol-1-yl}propyl)amine
• IUPAC Traditional name: dimethyl(2-{4-[2-(5-methylfuran-2-yl)phenyl]-1,2,3-triazol-1-yl}propyl)amine
• Synonyms: N,N-dimethyl-2-{4-[2-(5-methyl-2-furyl)phenyl]-1H-1,2,3-triazol-1-yl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.2611872
• LogD (pH = 7.4): 1.9076273
• Log P: 3.3955586
• Molar Refractivity: 103.1973 cm^3
• Polarizability: 37.520306 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -2.97
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5