1-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one

• ChemBase ID: 517410
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)ccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C18H18N4O2/c23-17(21-11-14(12-21)16-6-1-2-7-19-16)13-4-3-5-15(10-13)22-9-8-20-18(22)24/h1-7,10,14H,8-9,11-12H2,(H,20,24)
• InChIKey: WLIBMYYAQOKRIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{3-[3-(pyridin-2-yl)azetidine-1-carbonyl]phenyl}imidazolidin-2-one
• Synonyms: 1-(3-{[3-(2-pyridinyl)-1-azetidinyl]carbonyl}phenyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6647242
• LogD (pH = 7.4): 0.69726545
• Log P: 0.69769776
• Molar Refractivity: 89.2339 cm^3
• Polarizability: 33.78699 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.16
• LOG S: -0.57
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3