1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea

• ChemBase ID: 336089
• Molecular Formular: C16H18ClFN2O2S
• Molecular Mass: 356.8427232
• Monoisotopic Mass: 356.07615473
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)N(Cc1c(ccs1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(C)c(cc1Cl)F)Cc1sccc1C
• InChI: InChI=1S/C16H18ClFN2O2S/c1-10-3-6-23-15(10)9-20(4-5-21)16(22)19-14-7-11(2)13(18)8-12(14)17/h3,6-8,21H,4-5,9H2,1-2H3,(H,19,22)
• InChIKey: HYOHVUYVWIOQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea
• IUPAC Traditional name: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-(2-hydroxyethyl)-3-[(3-methylthiophen-2-yl)methyl]urea
• Synonyms: N'-(2-chloro-4-fluoro-5-methylphenyl)-N-(2-hydroxyethyl)-N-[(3-methyl-2-thienyl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.184417
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0456047
• LogD (pH = 7.4): 4.045598
• Log P: 4.0456047
• Molar Refractivity: 92.2895 cm^3
• Polarizability: 34.069218 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.06
• LOG S: -4.42
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5