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

• ChemBase ID: 834669
• Molecular Formular: C18H15ClN2O2S
• Molecular Mass: 358.8419
• Monoisotopic Mass: 358.05427641
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C18H15ClN2O2S/c1-11-20-15-8-12(6-7-17(15)24-11)18(22)21-9-13(10-21)23-16-5-3-2-4-14(16)19/h2-8,13H,9-10H2,1H3
• InChIKey: XSJYBPQGYYRURI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.670694
• LogD (pH = 7.4): 3.6708632
• Log P: 3.6708653
• Molar Refractivity: 93.4994 cm^3
• Polarizability: 37.17231 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.91
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3