3-(3-methoxyphenoxy)-1-(3-methylthiophene-2-carbonyl)azetidine

• ChemBase ID: 582843
• Molecular Formular: C16H17NO3S
• Molecular Mass: 303.37608
• Monoisotopic Mass: 303.09291441
• SMILES: N1(C(=O)c2c(ccs2)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H17NO3S/c1-11-6-7-21-15(11)16(18)17-9-14(10-17)20-13-5-3-4-12(8-13)19-2/h3-8,14H,9-10H2,1-2H3
• InChIKey: TXDHZZPTBDAKIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)-1-(3-methylthiophene-2-carbonyl)azetidine
• IUPAC Traditional name: 3-(3-methoxyphenoxy)-1-(3-methylthiophene-2-carbonyl)azetidine
• Synonyms: 3-(3-methoxyphenoxy)-1-[(3-methyl-2-thienyl)carbonyl]azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0721614
• LogD (pH = 7.4): 3.0721614
• Log P: 3.0721614
• Molar Refractivity: 81.5775 cm^3
• Polarizability: 31.194698 Å^3
• Polar Surface Area: 38.77 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: -3.37
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4