1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 399518
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H19N3O4/c1-2-12-5-3-4-6-14(12)24-13-9-20(10-13)16(22)11-19-8-7-15(21)18-17(19)23/h3-8,13H,2,9-11H2,1H3,(H,18,21,23)
• InChIKey: IDYDJAIGVIABNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[3-(2-ethylphenoxy)azetidin-1-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[3-(2-ethylphenoxy)-1-azetidinyl]-2-oxoethyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.746826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97703534
• LogD (pH = 7.4): 0.97513217
• Log P: 0.97705966
• Molar Refractivity: 86.4618 cm^3
• Polarizability: 33.167347 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.9
• LOG S: -2.37
• Polar Surface Area: 84.4 Å^2
• Rotatable Bonds: 5