1-(2,3-difluorophenyl)-3-[(1R,2S)-2-(methoxymethyl)cyclopentyl]urea

• ChemBase ID: 316416
• Molecular Formular: C14H18F2N2O2
• Molecular Mass: 284.3017264
• Monoisotopic Mass: 284.13363427
• SMILES: C(=O)(Nc1c(c(F)ccc1)F)N[C@H]1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)Nc1cccc(c1F)F
• InChI: InChI=1S/C14H18F2N2O2/c1-20-8-9-4-2-6-11(9)17-14(19)18-12-7-3-5-10(15)13(12)16/h3,5,7,9,11H,2,4,6,8H2,1H3,(H2,17,18,19)/t9-,11-/m1/s1
• InChIKey: WBWOSRDTIVDFQI-MWLCHTKSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.295554
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3541691
• LogD (pH = 7.4): 2.3541174
• Log P: 2.3541698
• Molar Refractivity: 72.3931 cm^3
• Polarizability: 26.803183 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: 2.39
• LOG S: -3.31
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4