5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole

• ChemBase ID: 863319
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c1(C(=O)N2C(c3c(onc3C)C)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C14H18N4O2S/c1-4-10-13(21-17-15-10)14(19)18-7-5-6-11(18)12-8(2)16-20-9(12)3/h11H,4-7H2,1-3H3
• InChIKey: XIFMAOYALPBSSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole
• IUPAC Traditional name: 5-[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidine-1-carbonyl]-4-ethyl-1,2,3-thiadiazole
• Synonyms: 5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]carbonyl}-4-ethyl-1,2,3-thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7097952
• LogD (pH = 7.4): 1.7098353
• Log P: 1.7098359
• Molar Refractivity: 81.2373 cm^3
• Polarizability: 29.56212 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.79
• LOG S: -2.11
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3