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

• ChemBase ID: 559611
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: N1(C(C(=O)Nc2nccs2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(C(=O)Nc1nccs1)C
• InChI: InChI=1S/C16H19N3O3S/c1-11(15(20)18-16-17-6-7-23-16)19-9-14(10-19)22-13-5-3-4-12(8-13)21-2/h3-8,11,14H,9-10H2,1-2H3,(H,17,18,20)
• InChIKey: QRKHVBCCJLSKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3465564
• LogD (pH = 7.4): 2.3880508
• Log P: 2.3888822
• Molar Refractivity: 88.2422 cm^3
• Polarizability: 33.984806 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -4.21
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6