3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase ID: 866326
• Molecular Formular: C13H19N5O2S
• Molecular Mass: 309.38726
• Monoisotopic Mass: 309.12594587
• SMILES: s1c(nnc1C(C)(C)C)NC(=O)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNC(=O)Nc1nnc(s1)C(C)(C)C
• InChI: InChI=1S/C13H19N5O2S/c1-5-8-6-9(20-18-8)7-14-11(19)15-12-17-16-10(21-12)13(2,3)4/h6H,5,7H2,1-4H3,(H2,14,15,17,19)
• InChIKey: NYWBIOLIGXAUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC Traditional name: 3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]urea
• Synonyms: N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-N'-[(3-ethylisoxazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.324571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3238995
• LogD (pH = 7.4): 2.3234189
• Log P: 2.3239095
• Molar Refractivity: 82.5925 cm^3
• Polarizability: 29.855715 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -3.41
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5