4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase ID: 764570
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CCCS(=O)(=O)N
• InChI: InChI=1S/C14H20N2O4S/c1-11-4-2-5-12(8-11)20-13-9-16(10-13)14(17)6-3-7-21(15,18)19/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H2,15,18,19)
• InChIKey: PQYHRLLQLXNVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide
• Synonyms: 4-[3-(3-methylphenoxy)azetidin-1-yl]-4-oxobutane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3067193
• LogD (pH = 7.4): 0.30670035
• Log P: 0.3067196
• Molar Refractivity: 78.6399 cm^3
• Polarizability: 31.506983 Å^3
• Polar Surface Area: 89.7 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: 0.49
• LOG S: -1.9
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 6