1-(4-ethoxy-2-fluorophenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase ID: 742459
• Molecular Formular: C14H20FN3O2
• Molecular Mass: 281.3259032
• Monoisotopic Mass: 281.15395512
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NC[C@H]1NCCC1
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NC[C@@H]1CCCN1
• InChI: InChI=1S/C14H20FN3O2/c1-2-20-11-5-6-13(12(15)8-11)18-14(19)17-9-10-4-3-7-16-10/h5-6,8,10,16H,2-4,7,9H2,1H3,(H2,17,18,19)/t10-/m0/s1
• InChIKey: MTFQUOJZYQKAIV-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-fluorophenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC Traditional name: 1-(4-ethoxy-2-fluorophenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• Synonyms: N-(4-ethoxy-2-fluorophenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.77183
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6913877
• LogD (pH = 7.4): -1.3543836
• Log P: 1.3412119
• Molar Refractivity: 75.8582 cm^3
• Polarizability: 28.563498 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.34
• LOG S: -2.4
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5