(4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine

• ChemBase ID: 755224
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: N1(C(=O)[C@H]2N(CSC2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C16H22N2O2S/c1-3-12-6-4-5-7-15(12)20-13-8-18(9-13)16(19)14-10-21-11-17(14)2/h4-7,13-14H,3,8-11H2,1-2H3/t14-/m0/s1
• InChIKey: YEBQFKXIULMWDO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• IUPAC Traditional name: (4R)-4-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-3-methyl-1,3-thiazolidine
• Synonyms: (4R)-4-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}-3-methyl-1,3-thiazolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1270812
• LogD (pH = 7.4): 2.274753
• Log P: 2.2770016
• Molar Refractivity: 85.63 cm^3
• Polarizability: 33.687202 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.39
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4