N-(2-hydroxy-2-phenylethyl)-2-methyl-2-(thiophen-2-ylformamido)propanamide

• ChemBase ID: 783239
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: C(=O)(NC(C(=O)NCC(c1ccccc1)O)(C)C)c1sccc1
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C17H20N2O3S/c1-17(2,19-15(21)14-9-6-10-23-14)16(22)18-11-13(20)12-7-4-3-5-8-12/h3-10,13,20H,11H2,1-2H3,(H,18,22)(H,19,21)
• InChIKey: VYIGYSYFOUDTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-2-methyl-2-(thiophen-2-ylformamido)propanamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-2-methyl-2-(thiophen-2-ylformamido)propanamide
• Synonyms: N-{2-[(2-hydroxy-2-phenylethyl)amino]-1,1-dimethyl-2-oxoethyl}thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856882
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9508286
• LogD (pH = 7.4): 1.9508284
• Log P: 1.9508287
• Molar Refractivity: 89.5088 cm^3
• Polarizability: 34.32239 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.71
• LOG S: -3.08
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 6