1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 406648
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: C(=O)(Nc1cc(N2C(=O)CCC2)ccc1C)N(Cc1c(F)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(ccc1C)N1CCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c1-15-8-9-17(25-10-4-7-20(25)27)13-19(15)23-21(28)24(11-12-26)14-16-5-2-3-6-18(16)22/h2-3,5-6,8-9,13,26H,4,7,10-12,14H2,1H3,(H,23,28)
• InChIKey: HVFIHASXKZCTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-(2-fluorobenzyl)-N-(2-hydroxyethyl)-N'-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.235785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3440366
• LogD (pH = 7.4): 2.344036
• Log P: 2.3440366
• Molar Refractivity: 106.4278 cm^3
• Polarizability: 39.524506 Å^3
• Polar Surface Area: 72.88 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: 2.27
• LOG S: -3.95
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6