3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase ID: 783203
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)C)ccc1)N(CCCC1OCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1cccc(c1)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C22H28N2O2/c1-17-10-12-18(13-11-17)19-6-3-7-20(16-19)23-22(25)24(2)14-4-8-21-9-5-15-26-21/h3,6-7,10-13,16,21H,4-5,8-9,14-15H2,1-2H3,(H,23,25)
• InChIKey: JRFHZDNYXSJMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC Traditional name: 3-methyl-1-[3-(4-methylphenyl)phenyl]-3-[3-(oxolan-2-yl)propyl]urea
• Synonyms: N-methyl-N'-(4'-methylbiphenyl-3-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.304956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.481321
• LogD (pH = 7.4): 4.4813204
• Log P: 4.481321
• Molar Refractivity: 107.3332 cm^3
• Polarizability: 41.944187 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.96
• LOG S: -5.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6