2-(5-acetylthiophen-3-yl)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase ID: 586923
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: c1(scc(c1)CC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N)C(=O)C
• Canonical SMILES: O=C(N[C@H]1Cc2c([C@@H]1N)cccc2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H18N2O2S/c1-10(20)15-6-11(9-22-15)7-16(21)19-14-8-12-4-2-3-5-13(12)17(14)18/h2-6,9,14,17H,7-8,18H2,1H3,(H,19,21)/t14-,17-/m0/s1
• InChIKey: NGKGRKCCNSYYBR-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1420083
• LogD (pH = 7.4): 0.43635496
• Log P: 1.5851684
• Molar Refractivity: 86.5896 cm^3
• Polarizability: 33.53259 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.88
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4