N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 597660
• Molecular Formular: C13H21N3O3S2
• Molecular Mass: 331.45414
• Monoisotopic Mass: 331.10243355
• SMILES: s1c(nnc1C)SCC(=O)N(CC1OCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)CSc1nnc(s1)C)CC1CCCO1
• InChI: InChI=1S/C13H21N3O3S2/c1-10-14-15-13(21-10)20-9-12(17)16(5-7-18-2)8-11-4-3-6-19-11/h11H,3-9H2,1-2H3
• InChIKey: VMQNREXILKYBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-(2-methoxyethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.70943
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.36249393
• LogD (pH = 7.4): 0.3624962
• Log P: 0.36249623
• Molar Refractivity: 85.2081 cm^3
• Polarizability: 32.470314 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.94
• LOG S: -2.42
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 8