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

• ChemBase ID: 727403
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: s1c(NC(=O)N(Cc2nc(on2)CC)C)nnc1c1ccc(cc1)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1nnc(s1)c1ccc(cc1)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-4-13-17-12(21-24-13)9-22(3)16(23)18-15-20-19-14(25-15)11-7-5-10(2)6-8-11/h5-8H,4,9H2,1-3H3,(H,18,20,23)
• InChIKey: TXLNRTIOTJKRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.270077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.145586
• LogD (pH = 7.4): 3.1450284
• Log P: 3.1455934
• Molar Refractivity: 108.1454 cm^3
• Polarizability: 35.529663 Å^3
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -3.72
• Polar Surface Area: 97.04 Å^2
• Rotatable Bonds: 5