1-[2-(benzyloxy)phenyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea

• ChemBase ID: 651987
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(Nc1c(OCc2ccccc2)cccc1)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-24-14-8-11-18(24)15-22-21(25)23-19-12-6-7-13-20(19)26-16-17-9-4-3-5-10-17/h3-7,9-10,12-13,18H,2,8,11,14-16H2,1H3,(H2,22,23,25)
• InChIKey: FXPBZQZYOIVTGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)phenyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
• IUPAC Traditional name: 1-[2-(benzyloxy)phenyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]urea
• Synonyms: N-[2-(benzyloxy)phenyl]-N'-[(1-ethylpyrrolidin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.979723
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4424782
• LogD (pH = 7.4): 2.128837
• Log P: 3.5089056
• Molar Refractivity: 105.5491 cm^3
• Polarizability: 40.3046 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.63
• LOG S: -4.88
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7