(2S)-2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylacetamide

• ChemBase ID: 554945
• Molecular Formular: C15H19N3O2S2
• Molecular Mass: 337.46026
• Monoisotopic Mass: 337.09186886
• SMILES: s1c(nnc1C)SCCCNC(=O)[C@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1ccccc1)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H19N3O2S2/c1-11-17-18-15(22-11)21-10-6-9-16-14(19)13(20-2)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3,(H,16,19)/t13-/m0/s1
• InChIKey: VLKFUSGZZRODHP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylacetamide
• IUPAC Traditional name: (2S)-2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-phenylacetamide
• Synonyms: (2S)-2-methoxy-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.403691
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9241737
• LogD (pH = 7.4): 1.9241761
• Log P: 1.9241762
• Molar Refractivity: 91.1816 cm^3
• Polarizability: 34.64821 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.13
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8