3-(4-acetylphenyl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea

• ChemBase ID: 343306
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(N(CC1OCCC1)CCOc1ccccc1)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N(CC1CCCO1)CCOc1ccccc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H26N2O4/c1-17(25)18-9-11-19(12-10-18)23-22(26)24(16-21-8-5-14-27-21)13-15-28-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-16H2,1H3,(H,23,26)
• InChIKey: ZDQIKEAVXCPUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-acetylphenyl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea
• IUPAC Traditional name: 3-(4-acetylphenyl)-1-(oxolan-2-ylmethyl)-1-(2-phenoxyethyl)urea
• Synonyms: N'-(4-acetylphenyl)-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.840922
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9450488
• LogD (pH = 7.4): 2.9450474
• Log P: 2.945049
• Molar Refractivity: 108.6008 cm^3
• Polarizability: 41.36439 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -4.36
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8