3-(4-cyclohexylphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea

• ChemBase ID: 332858
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: C(=O)(N(Cc1ccncc1)CCOC)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1)C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2/c1-27-16-15-25(17-18-11-13-23-14-12-18)22(26)24-21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-14,19H,2-6,15-17H2,1H3,(H,24,26)
• InChIKey: XRFHVLUMNGRATM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• IUPAC Traditional name: 3-(4-cyclohexylphenyl)-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
• Synonyms: N'-(4-cyclohexylphenyl)-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7899866
• LogD (pH = 7.4): 3.8979576
• Log P: 3.8995771
• Molar Refractivity: 109.0819 cm^3
• Polarizability: 41.494026 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.78
• LOG S: -3.81
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7