2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase ID: 820564
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-24-13-5-4-6-14(9-13)25-15-10-21(11-15)18(23)12-22-19-16-7-2-3-8-17(16)20-22/h2-9,15H,10-12H2,1H3
• InChIKey: KHFABYLYXUNRLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]ethanone
• Synonyms: 2-{2-[3-(3-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.979596
• LogD (pH = 7.4): 1.9795965
• Log P: 1.9795965
• Molar Refractivity: 102.013 cm^3
• Polarizability: 36.24159 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: 2.57
• LOG S: -3.86
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5