2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

• ChemBase ID: 350873
• Molecular Formular: C19H21NO3S
• Molecular Mass: 343.43994
• Monoisotopic Mass: 343.12421454
• SMILES: c1(scc(c1)CC(=O)NCc1c(cc2c(c1)CCC2)OC)C(=O)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO3S/c1-12(21)18-6-13(11-24-18)7-19(22)20-10-16-8-14-4-3-5-15(14)9-17(16)23-2/h6,8-9,11H,3-5,7,10H2,1-2H3,(H,20,22)
• InChIKey: MBMSZBJZCQLBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide
• Synonyms: 2-(5-acetyl-3-thienyl)-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.668264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.072744
• LogD (pH = 7.4): 3.072744
• Log P: 3.072744
• Molar Refractivity: 95.3342 cm^3
• Polarizability: 36.21976 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.78
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6