1-(1,2-oxazol-5-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase ID: 449372
• Molecular Formular: C16H15N5O3S
• Molecular Mass: 357.387
• Monoisotopic Mass: 357.08956037
• SMILES: c1(sc(nn1)CCC(=O)c1ccccc1)NC(=O)NCc1oncc1
• Canonical SMILES: O=C(Nc1nnc(s1)CCC(=O)c1ccccc1)NCc1ccno1
• InChI: InChI=1S/C16H15N5O3S/c22-13(11-4-2-1-3-5-11)6-7-14-20-21-16(25-14)19-15(23)17-10-12-8-9-18-24-12/h1-5,8-9H,6-7,10H2,(H2,17,19,21,23)
• InChIKey: VNFWAWLVNLAORX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,2-oxazol-5-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC Traditional name: 1-(1,2-oxazol-5-ylmethyl)-3-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea
• Synonyms: N-(isoxazol-5-ylmethyl)-N'-[5-(3-oxo-3-phenylpropyl)-1,3,4-thiadiazol-2-yl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.229816
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2715608
• LogD (pH = 7.4): 1.2709588
• Log P: 1.271569
• Molar Refractivity: 94.3821 cm^3
• Polarizability: 34.140297 Å^3
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.97
• LOG S: -2.64
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 7