1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase ID: 849252
• Molecular Formular: C19H28N2O3
• Molecular Mass: 332.43722
• Monoisotopic Mass: 332.20999277
• SMILES: N1(C(=O)CCCN2CCOCC2)CC(Oc2c(cccc2C)C)C1
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)CCCN1CCOCC1
• InChI: InChI=1S/C19H28N2O3/c1-15-5-3-6-16(2)19(15)24-17-13-21(14-17)18(22)7-4-8-20-9-11-23-12-10-20/h3,5-6,17H,4,7-14H2,1-2H3
• InChIKey: SMSNEGPJLOJSPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• Synonyms: 4-{4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxobutyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.476631
• LogD (pH = 7.4): 1.9639263
• Log P: 2.1748703
• Molar Refractivity: 94.553 cm^3
• Polarizability: 36.76277 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: 1.91
• LOG S: -3.25
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6