1-cyclohexyl-1-(2-hydroxyethyl)-3-[3-(2-methoxyphenyl)phenyl]urea

• ChemBase ID: 743142
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C(=O)(N(C1CCCCC1)CCO)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)c1ccccc1OC)C1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c1-27-21-13-6-5-12-20(21)17-8-7-9-18(16-17)23-22(26)24(14-15-25)19-10-3-2-4-11-19/h5-9,12-13,16,19,25H,2-4,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: AQXAYBWWJRBTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1-(2-hydroxyethyl)-3-[3-(2-methoxyphenyl)phenyl]urea
• IUPAC Traditional name: 1-cyclohexyl-1-(2-hydroxyethyl)-3-[3-(2-methoxyphenyl)phenyl]urea
• Synonyms: N-cyclohexyl-N-(2-hydroxyethyl)-N'-(2'-methoxybiphenyl-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2215185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9234853
• LogD (pH = 7.4): 3.9234848
• Log P: 3.9234853
• Molar Refractivity: 108.297 cm^3
• Polarizability: 42.602104 Å^3
• Polar Surface Area: 61.8 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: 3.84
• LOG S: -5.17
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6