1-(2-chloro-5-fluorophenyl)-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea

• ChemBase ID: 592944
• Molecular Formular: C13H16ClFN2O2
• Molecular Mass: 286.7297432
• Monoisotopic Mass: 286.08843366
• SMILES: C(=O)(Nc1cc(ccc1Cl)F)N(C1(CC1)COC)C
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1cc(F)ccc1Cl)C
• InChI: InChI=1S/C13H16ClFN2O2/c1-17(13(5-6-13)8-19-2)12(18)16-11-7-9(15)3-4-10(11)14/h3-4,7H,5-6,8H2,1-2H3,(H,16,18)
• InChIKey: HTJMYQGKRITKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-fluorophenyl)-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea
• IUPAC Traditional name: 1-(2-chloro-5-fluorophenyl)-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea
• Synonyms: N'-(2-chloro-5-fluorophenyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.76802
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.413867
• LogD (pH = 7.4): 2.4138494
• Log P: 2.4138672
• Molar Refractivity: 72.5566 cm^3
• Polarizability: 27.16176 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.84
• LOG S: -2.86
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4