3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide

• ChemBase ID: 691330
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: C(=O)(N1CC(Oc2c(cccc2C)C)C1)Nc1snnc1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Nc1cnns1
• InChI: InChI=1S/C14H16N4O2S/c1-9-4-3-5-10(2)13(9)20-11-7-18(8-11)14(19)16-12-6-15-17-21-12/h3-6,11H,7-8H2,1-2H3,(H,16,19)
• InChIKey: XEDRMCFFQYYZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide
• IUPAC Traditional name: 3-(2,6-dimethylphenoxy)-N-(1,2,3-thiadiazol-5-yl)azetidine-1-carboxamide
• Synonyms: 3-(2,6-dimethylphenoxy)-N-1,2,3-thiadiazol-5-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.472948
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6385863
• LogD (pH = 7.4): 2.6351578
• Log P: 2.6386309
• Molar Refractivity: 81.1848 cm^3
• Polarizability: 30.105158 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -2.85
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3