3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 861460
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: c1(NC(=O)CCN2CC(Oc3c(cccc3C)C)C2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O2S/c1-12-4-3-5-13(2)16(12)22-14-10-20(11-14)8-6-15(21)19-17-18-7-9-23-17/h3-5,7,9,14H,6,8,10-11H2,1-2H3,(H,18,19,21)
• InChIKey: URCOFLNAMYQJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3698316
• LogD (pH = 7.4): 3.2075248
• Log P: 3.2416446
• Molar Refractivity: 92.0669 cm^3
• Polarizability: 34.97115 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.8
• LOG S: -4.86
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6