N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase ID: 685609
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: n1c(CC(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)csc1C
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Cc1csc(n1)C
• InChI: InChI=1S/C15H16N2O2S/c1-9-16-11(8-20-9)7-14(19)17-15-12-5-3-2-4-10(12)6-13(15)18/h2-5,8,13,15,18H,6-7H2,1H3,(H,17,19)/t13-,15+/m0/s1
• InChIKey: ICPXVBBSZPLZDJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7432575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3878713
• LogD (pH = 7.4): 1.3892102
• Log P: 1.3892292
• Molar Refractivity: 76.9165 cm^3
• Polarizability: 29.773853 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -2.41
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3