5-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole

• ChemBase ID: 610787
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(C2)Oc2c(CC)cccc2)cc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-3-14-6-4-5-7-18(14)27-17-12-25(13-17)20(26)16-10-8-15(9-11-16)19-21-23-24(2)22-19/h4-11,17H,3,12-13H2,1-2H3
• InChIKey: MCWPHGCQSWTOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-{4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]phenyl}-2-methyl-1,2,3,4-tetrazole
• Synonyms: 5-(4-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}phenyl)-2-methyl-2H-tetrazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.32
• LOG S: -3.83
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 125.4036 cm^3
• Polarizability: 38.92867 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8429236
• LogD (pH = 7.4): 3.8429236
• Log P: 3.8429236