1-[2-(furan-2-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea

• ChemBase ID: 786881
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: c1(sc(nn1)Cc1cc(ccc1)C)NC(=O)NCCc1occc1
• Canonical SMILES: O=C(Nc1nnc(s1)Cc1cccc(c1)C)NCCc1ccco1
• InChI: InChI=1S/C17H18N4O2S/c1-12-4-2-5-13(10-12)11-15-20-21-17(24-15)19-16(22)18-8-7-14-6-3-9-23-14/h2-6,9-10H,7-8,11H2,1H3,(H2,18,19,21,22)
• InChIKey: ORYUWTDUHIPREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(furan-2-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• IUPAC Traditional name: 1-[2-(furan-2-yl)ethyl]-3-{5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}urea
• Synonyms: N-[2-(2-furyl)ethyl]-N'-[5-(3-methylbenzyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.329624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8758814
• LogD (pH = 7.4): 2.8754034
• Log P: 2.8758883
• Molar Refractivity: 95.3716 cm^3
• Polarizability: 34.725254 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -4.71
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 6