2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid

• ChemBase ID: 677210
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(C(N2CCC2)C(=O)O)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(C(=O)O)N1CCC1
• InChI: InChI=1S/C14H19NO3/c1-9-7-11(8-10(2)13(9)18-3)12(14(16)17)15-5-4-6-15/h7-8,12H,4-6H2,1-3H3,(H,16,17)
• InChIKey: VVKDOELHGJKNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azetidin-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)acetic acid
• IUPAC Traditional name: azetidin-1-yl(4-methoxy-3,5-dimethylphenyl)acetic acid
• Synonyms: azetidin-1-yl(4-methoxy-3,5-dimethylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0901382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21649064
• LogD (pH = 7.4): -0.5231752
• Log P: -0.2151638
• Molar Refractivity: 69.8726 cm^3
• Polarizability: 26.890635 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -3.45
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4