1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 627793
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)C(CN2CCCC2)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)C(CN1CCCC1)C
• InChI: InChI=1S/C18H26N2O3/c1-14(11-19-9-5-6-10-19)18(21)20-12-15(13-20)23-17-8-4-3-7-16(17)22-2/h3-4,7-8,14-15H,5-6,9-13H2,1-2H3
• InChIKey: YEMACWHEIVQFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(2-methoxyphenoxy)azetidin-1-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-{3-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-methyl-3-oxopropyl}pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5754999
• LogD (pH = 7.4): -0.55019665
• Log P: 1.8689792
• Molar Refractivity: 89.2198 cm^3
• Polarizability: 35.0591 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.26
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6