3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 520591
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C20H26N2O2/c1-6-22-15(4)10-18(16(22)5)20(23)21-11-17(12-21)24-19-13(2)8-7-9-14(19)3/h7-10,17H,6,11-12H2,1-5H3
• InChIKey: DYCSJULHGBUACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 3-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-1-ethyl-2,5-dimethylpyrrole
• Synonyms: 3-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}-1-ethyl-2,5-dimethyl-1H-pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8898635
• LogD (pH = 7.4): 3.8898635
• Log P: 3.8898635
• Molar Refractivity: 97.9691 cm^3
• Polarizability: 36.598057 Å^3
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.08
• LOG S: -4.21
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 4