(2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide

• ChemBase ID: 748792
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(sc(nn1)Cc1c(C)cccc1)NC(=O)[C@H](O)C
• Canonical SMILES: O=C([C@H](O)C)Nc1nnc(s1)Cc1ccccc1C
• InChI: InChI=1S/C13H15N3O2S/c1-8-5-3-4-6-10(8)7-11-15-16-13(19-11)14-12(18)9(2)17/h3-6,9,17H,7H2,1-2H3,(H,14,16,18)/t9-/m1/s1
• InChIKey: RDJPIZJTPYGQQY-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• IUPAC Traditional name: (2R)-2-hydroxy-N-{5-[(2-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl}propanamide
• Synonyms: (2R)-2-hydroxy-N-[5-(2-methylbenzyl)-1,3,4-thiadiazol-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.146174
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8925844
• LogD (pH = 7.4): 1.8918548
• Log P: 1.8925945
• Molar Refractivity: 76.1254 cm^3
• Polarizability: 27.758741 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.67
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4