3-[2-(furan-2-ylmethoxy)phenyl]-1-methyl-1-(thian-4-yl)urea

• ChemBase ID: 389927
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: C(=O)(Nc1c(OCc2occc2)cccc1)N(C1CCSCC1)C
• Canonical SMILES: O=C(N(C1CCSCC1)C)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H22N2O3S/c1-20(14-8-11-24-12-9-14)18(21)19-16-6-2-3-7-17(16)23-13-15-5-4-10-22-15/h2-7,10,14H,8-9,11-13H2,1H3,(H,19,21)
• InChIKey: HHWNXFUZTSFGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(furan-2-ylmethoxy)phenyl]-1-methyl-1-(thian-4-yl)urea
• IUPAC Traditional name: 3-[2-(furan-2-ylmethoxy)phenyl]-1-methyl-1-(thian-4-yl)urea
• Synonyms: N'-[2-(2-furylmethoxy)phenyl]-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8044713
• LogD (pH = 7.4): 2.8044574
• Log P: 2.8044715
• Molar Refractivity: 97.3109 cm^3
• Polarizability: 36.863705 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.78
• LOG S: -4.1
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5