N-{3-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 819018
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(NCCC(=O)N1CC(C1)Oc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O5S/c1-20-11-4-3-5-12(8-11)21-13-9-16(10-13)14(17)6-7-15-22(2,18)19/h3-5,8,13,15H,6-7,9-10H2,1-2H3
• InChIKey: OWQHVYIXSKOHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[3-(3-methoxyphenoxy)azetidin-1-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[3-(3-methoxyphenoxy)-1-azetidinyl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.218003
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.58154815
• LogD (pH = 7.4): -0.5816059
• Log P: -0.58154744
• Molar Refractivity: 80.0798 cm^3
• Polarizability: 32.298683 Å^3
• Polar Surface Area: 84.94 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: -0.05
• LOG S: -2.86
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6