2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-methylazepane

• ChemBase ID: 697503
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: N1(C(=O)C2N(C)CCCCC2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O2/c1-19-10-6-2-3-8-15(19)17(21)20-11-13(12-20)22-16-9-5-4-7-14(16)18/h4-5,7,9,13,15H,2-3,6,8,10-12H2,1H3
• InChIKey: XRGZZOSTPYQCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-methylazepane
• IUPAC Traditional name: 2-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-methylazepane
• Synonyms: 2-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}-1-methylazepane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -3.94
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.2503315
• LogD (pH = 7.4): 2.0229695
• Log P: 2.9517899
• Molar Refractivity: 87.2348 cm^3
• Polarizability: 34.42973 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3