3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase ID: 666589
• Molecular Formular: C21H26N2O3S
• Molecular Mass: 386.50774
• Monoisotopic Mass: 386.1664137
• SMILES: C(=O)(N(Cc1cc(SC)ccc1)C)Nc1ccc(OCC2OCCC2)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)Nc1ccc(cc1)OCC1CCCO1)C
• InChI: InChI=1S/C21H26N2O3S/c1-23(14-16-5-3-7-20(13-16)27-2)21(24)22-17-8-10-18(11-9-17)26-15-19-6-4-12-25-19/h3,5,7-11,13,19H,4,6,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: SWSGQLMMUXXFKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-methyl-3-{[3-(methylsulfanyl)phenyl]methyl}-1-[4-(oxolan-2-ylmethoxy)phenyl]urea
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-N'-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.018173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9383707
• LogD (pH = 7.4): 3.9383707
• Log P: 3.9383707
• Molar Refractivity: 111.4805 cm^3
• Polarizability: 42.50467 Å^3
• Polar Surface Area: 50.8 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: 2.89
• LOG S: -4.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7