1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 728096
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(Nc1c(OCC2OCCC2)cccc1)NCCSc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccccc1OCC1CCCO1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O3S/c1-16-8-10-18(11-9-16)27-14-12-22-21(24)23-19-6-2-3-7-20(19)26-15-17-5-4-13-25-17/h2-3,6-11,17H,4-5,12-15H2,1H3,(H2,22,23,24)
• InChIKey: PLPVWYKYWOEMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 1-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-[2-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-{2-[(4-methylphenyl)thio]ethyl}-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.987197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.045678
• LogD (pH = 7.4): 4.0456676
• Log P: 4.0456786
• Molar Refractivity: 111.3046 cm^3
• Polarizability: 42.434174 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.79
• LOG S: -5.25
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 8