3-[3-(3-chlorophenoxy)azetidin-1-yl]propane-1,2-diol

• ChemBase ID: 416740
• Molecular Formular: C12H16ClNO3
• Molecular Mass: 257.71334
• Monoisotopic Mass: 257.08187106
• SMILES: N1(CC(C1)Oc1cc(Cl)ccc1)CC(O)CO
• Canonical SMILES: OCC(CN1CC(C1)Oc1cccc(c1)Cl)O
• InChI: InChI=1S/C12H16ClNO3/c13-9-2-1-3-11(4-9)17-12-6-14(7-12)5-10(16)8-15/h1-4,10,12,15-16H,5-8H2
• InChIKey: VUAGRWOWLHRYTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-chlorophenoxy)azetidin-1-yl]propane-1,2-diol
• IUPAC Traditional name: 3-[3-(3-chlorophenoxy)azetidin-1-yl]propane-1,2-diol
• Synonyms: 3-[3-(3-chlorophenoxy)azetidin-1-yl]propane-1,2-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.997343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18538412
• LogD (pH = 7.4): 0.97634315
• Log P: 1.006069
• Molar Refractivity: 65.3011 cm^3
• Polarizability: 25.99482 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -1.0
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5