4-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,2,3-thiadiazole

• ChemBase ID: 376644
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(C(=O)N2CC(C2)Oc2c(OC)cccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CC(C1)Oc1ccccc1OC
• InChI: InChI=1S/C15H17N3O3S/c1-3-11-14(22-17-16-11)15(19)18-8-10(9-18)21-13-7-5-4-6-12(13)20-2/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: IGVUDQSTMWAIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,2,3-thiadiazole
• IUPAC Traditional name: 4-ethyl-5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1,2,3-thiadiazole
• Synonyms: 4-ethyl-5-{[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}-1,2,3-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1989415
• LogD (pH = 7.4): 2.1989417
• Log P: 2.1989417
• Molar Refractivity: 82.9469 cm^3
• Polarizability: 31.375666 Å^3
• Polar Surface Area: 64.55 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: 1.11
• LOG S: -2.48
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 5