4-{4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 720139
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C19H18N4O3/c1-25-17-4-2-3-5-18(17)26-16-10-22(11-16)19(24)14-6-8-15(9-7-14)23-12-20-21-13-23/h2-9,12-13,16H,10-11H2,1H3
• InChIKey: KIKAPQDAWOTVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{4-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 4-(4-{[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4484357
• LogD (pH = 7.4): 1.4485698
• Log P: 1.4485716
• Molar Refractivity: 107.811 cm^3
• Polarizability: 36.957336 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.29
• LOG S: -2.86
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5