N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(propan-2-yloxy)propanamide

• ChemBase ID: 538839
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: c1(c(snn1)CNC(=O)C(OC(C)C)C)C(C)C
• Canonical SMILES: CC(OC(C(=O)NCc1snnc1C(C)C)C)C
• InChI: InChI=1S/C12H21N3O2S/c1-7(2)11-10(18-15-14-11)6-13-12(16)9(5)17-8(3)4/h7-9H,6H2,1-5H3,(H,13,16)
• InChIKey: DUOGJIIYOMRJDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-2-(propan-2-yloxy)propanamide
• IUPAC Traditional name: 2-isopropoxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide
• Synonyms: 2-isopropoxy-N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.935388
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.181955
• LogD (pH = 7.4): 2.1819546
• Log P: 2.1819558
• Molar Refractivity: 71.9649 cm^3
• Polarizability: 27.543781 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -2.66
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 6