1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea

• ChemBase ID: 472964
• Molecular Formular: C14H18ClFN2O2
• Molecular Mass: 300.7563232
• Monoisotopic Mass: 300.10408373
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H18ClFN2O2/c1-20-8-9-3-2-4-12(9)17-14(19)18-13-6-5-10(16)7-11(13)15/h5-7,9,12H,2-4,8H2,1H3,(H2,17,18,19)/t9-,12-/m1/s1
• InChIKey: LGGYPKQGRTVEGG-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• IUPAC Traditional name: 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea
• Synonyms: N-(2-chloro-4-fluorophenyl)-N'-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.319861
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8155127
• LogD (pH = 7.4): 2.8155077
• Log P: 2.8155127
• Molar Refractivity: 76.9815 cm^3
• Polarizability: 28.993006 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.54
• LOG S: -3.56
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4