1-(5-tert-butyl-2-methoxyphenyl)-3-(oxolan-3-yl)urea

• ChemBase ID: 463795
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)NC1CCOC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NC1COCC1)C(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)11-5-6-14(20-4)13(9-11)18-15(19)17-12-7-8-21-10-12/h5-6,9,12H,7-8,10H2,1-4H3,(H2,17,18,19)
• InChIKey: SENDOSZFFUETMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-tert-butyl-2-methoxyphenyl)-3-(oxolan-3-yl)urea
• IUPAC Traditional name: 1-(5-tert-butyl-2-methoxyphenyl)-3-(oxolan-3-yl)urea
• Synonyms: N-(5-tert-butyl-2-methoxyphenyl)-N'-(tetrahydrofuran-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.959283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.389698
• LogD (pH = 7.4): 2.3896866
• Log P: 2.389698
• Molar Refractivity: 83.2336 cm^3
• Polarizability: 31.642273 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.44
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 4