5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 451523
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: N1(C(=O)c2cc3ncsc3cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C19H18N2O2S/c1-2-13-5-3-4-6-17(13)23-15-10-21(11-15)19(22)14-7-8-18-16(9-14)20-12-24-18/h3-9,12,15H,2,10-11H2,1H3
• InChIKey: LGFQMUKRBQPHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 5-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9017234
• LogD (pH = 7.4): 3.9017458
• Log P: 3.901746
• Molar Refractivity: 93.8961 cm^3
• Polarizability: 37.128784 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.5
• LOG S: -3.8
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4