2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide

• ChemBase ID: 739374
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(C(=O)Nc2sc(nn2)CCOc2cc(ccc2)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C18H20N4O3S/c1-4-14-19-12(3)16(25-14)17(23)20-18-22-21-15(26-18)8-9-24-13-7-5-6-11(2)10-13/h5-7,10H,4,8-9H2,1-3H3,(H,20,22,23)
• InChIKey: VEIVNCKZCWULAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.179263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7308285
• LogD (pH = 7.4): 2.6684866
• Log P: 2.7316923
• Molar Refractivity: 100.7854 cm^3
• Polarizability: 36.939693 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.56
• LOG S: -4.1
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7