1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase ID: 846535
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: n1c(NC(=O)NCc2nc(on2)CC(C)C)snc1c1ccccc1
• Canonical SMILES: CC(Cc1onc(n1)CNC(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S/c1-10(2)8-13-18-12(21-24-13)9-17-15(23)20-16-19-14(22-25-16)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H2,17,19,20,22,23)
• InChIKey: SXCZTMRBAULOOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.249261
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.1256137
• LogD (pH = 7.4): 4.1250296
• Log P: 4.1256223
• Molar Refractivity: 107.3571 cm^3
• Polarizability: 35.603176 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.01
• LOG S: -4.38
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 6