2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 730509
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: N(c1nccs1)C(=O)C(NCC(CO)(C)C)C
• Canonical SMILES: OCC(CNC(C(=O)Nc1nccs1)C)(C)C
• InChI: InChI=1S/C11H19N3O2S/c1-8(13-6-11(2,3)7-15)9(16)14-10-12-4-5-17-10/h4-5,8,13,15H,6-7H2,1-3H3,(H,12,14,16)
• InChIKey: MATKARQTHKQGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58946
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6388663
• LogD (pH = 7.4): 0.08692272
• Log P: 0.9727466
• Molar Refractivity: 68.1479 cm^3
• Polarizability: 26.233742 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.76
• LOG S: -1.73
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6