N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 631509
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: c1(nc(sc1)C)C(=O)NCC(O)(CC)CCCO
• Canonical SMILES: OCCCC(CNC(=O)c1csc(n1)C)(CC)O
• InChI: InChI=1S/C12H20N2O3S/c1-3-12(17,5-4-6-15)8-13-11(16)10-7-18-9(2)14-10/h7,15,17H,3-6,8H2,1-2H3,(H,13,16)
• InChIKey: KOEUVBMJDPLTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide
• Synonyms: N-(2-ethyl-2,5-dihydroxypentyl)-2-methyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2752515
• LogD (pH = 7.4): 0.27525443
• Log P: 0.27525452
• Molar Refractivity: 70.2372 cm^3
• Polarizability: 26.927755 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.35
• LOG S: -2.2
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7