1-[2-(5-methylfuran-2-yl)ethyl]-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 839836
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: s1c(nnc1c1ccc(cc1)C)NC(=O)NCCc1oc(cc1)C
• Canonical SMILES: O=C(Nc1nnc(s1)c1ccc(cc1)C)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H18N4O2S/c1-11-3-6-13(7-4-11)15-20-21-17(24-15)19-16(22)18-10-9-14-8-5-12(2)23-14/h3-8H,9-10H2,1-2H3,(H2,18,19,21,22)
• InChIKey: AQZQVESNKWPESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.322862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1428087
• LogD (pH = 7.4): 3.1423228
• Log P: 3.1428154
• Molar Refractivity: 106.4603 cm^3
• Polarizability: 35.39557 Å^3
• Polar Surface Area: 80.05 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 4.06
• LOG S: -5.16
• Polar Surface Area: 80.05 Å^2