4-(3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase ID: 679272
• Molecular Formular: C14H18N4O4S
• Molecular Mass: 338.38212
• Monoisotopic Mass: 338.10487608
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCc1c(non1)C(=O)O
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C14H18N4O4S/c1-7(2)13-16-8(3)11(23-13)12(19)15-6-4-5-9-10(14(20)21)18-22-17-9/h7H,4-6H2,1-3H3,(H,15,19)(H,20,21)
• InChIKey: JCHQUDDOQSQPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC Traditional name: 4-{3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]propyl}-1,2,5-oxadiazole-3-carboxylic acid
• Synonyms: 4-(3-{[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}propyl)-1,2,5-oxadiazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.731338
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.471282
• LogD (pH = 7.4): -1.9933788
• Log P: 1.3006488
• Molar Refractivity: 84.0588 cm^3
• Polarizability: 30.97431 Å^3
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.55
• LOG S: -3.85
• Polar Surface Area: 118.21 Å^2
• Rotatable Bonds: 7