3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase ID: 339403
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: c1(c(nc(cc1C)C)C)NC(=O)NCCCSCc1occc1
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C17H23N3O2S/c1-12-10-13(2)19-14(3)16(12)20-17(21)18-7-5-9-23-11-15-6-4-8-22-15/h4,6,8,10H,5,7,9,11H2,1-3H3,(H2,18,20,21)
• InChIKey: WAZBFGLNBXLJFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC Traditional name: 3-{3-[(furan-2-ylmethyl)sulfanyl]propyl}-1-(2,4,6-trimethylpyridin-3-yl)urea
• Synonyms: N-{3-[(2-furylmethyl)thio]propyl}-N'-(2,4,6-trimethylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.844464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0391773
• LogD (pH = 7.4): 2.114172
• Log P: 2.1928468
• Molar Refractivity: 95.6057 cm^3
• Polarizability: 35.78887 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.48
• LOG S: -4.6
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7