3-[4-(oxolan-2-yl)butyl]-1-(6-phenoxypyridin-3-yl)urea

• ChemBase ID: 743081
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)NCCCCC1OCCC1
• Canonical SMILES: O=C(Nc1ccc(nc1)Oc1ccccc1)NCCCCC1CCCO1
• InChI: InChI=1S/C20H25N3O3/c24-20(21-13-5-4-7-17-10-6-14-25-17)23-16-11-12-19(22-15-16)26-18-8-2-1-3-9-18/h1-3,8-9,11-12,15,17H,4-7,10,13-14H2,(H2,21,23,24)
• InChIKey: SXPMZCACTCUQOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(oxolan-2-yl)butyl]-1-(6-phenoxypyridin-3-yl)urea
• IUPAC Traditional name: 3-[4-(oxolan-2-yl)butyl]-1-(6-phenoxypyridin-3-yl)urea
• Synonyms: N-(6-phenoxypyridin-3-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.47589
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.418625
• LogD (pH = 7.4): 3.4186354
• Log P: 3.4186392
• Molar Refractivity: 101.2575 cm^3
• Polarizability: 38.63169 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -4.33
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 8