3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase ID: 425207
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(Nc1c(CCc2ncccc2)cccc1)NCC1OCCC1
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCC1CCCO1
• InChI: InChI=1S/C19H23N3O2/c23-19(21-14-17-8-5-13-24-17)22-18-9-2-1-6-15(18)10-11-16-7-3-4-12-20-16/h1-4,6-7,9,12,17H,5,8,10-11,13-14H2,(H2,21,22,23)
• InChIKey: UWZZZJVOPHFBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC Traditional name: 3-(oxolan-2-ylmethyl)-1-{2-[2-(pyridin-2-yl)ethyl]phenyl}urea
• Synonyms: N-[2-(2-pyridin-2-ylethyl)phenyl]-N'-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.641172
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.388034
• LogD (pH = 7.4): 2.706005
• Log P: 2.712282
• Molar Refractivity: 94.5066 cm^3
• Polarizability: 35.89606 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -2.07
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 6