2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(methylsulfanyl)propyl]acetamide

• ChemBase ID: 486268
• Molecular Formular: C15H21NOS
• Molecular Mass: 263.39834
• Monoisotopic Mass: 263.1343853
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C15H21NOS/c1-18-10-4-9-16-15(17)11-13-8-7-12-5-2-3-6-14(12)13/h2-3,5-6,13H,4,7-11H2,1H3,(H,16,17)
• InChIKey: QFIASTIWKMKDAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(methylsulfanyl)propyl]acetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(methylthio)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.127722
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.817247
• LogD (pH = 7.4): 2.8172472
• Log P: 2.8172472
• Molar Refractivity: 78.3104 cm^3
• Polarizability: 30.369389 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.59
• LOG S: -3.33
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6