N-[3-(methylsulfanyl)propyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 712624
• Molecular Formular: C14H19NOS
• Molecular Mass: 249.37176
• Monoisotopic Mass: 249.11873523
• SMILES: C1(c2c(CC1)cccc2)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)C1CCc2c1cccc2
• InChI: InChI=1S/C14H19NOS/c1-17-10-4-9-15-14(16)13-8-7-11-5-2-3-6-12(11)13/h2-3,5-6,13H,4,7-10H2,1H3,(H,15,16)
• InChIKey: SIJMXKAZQPKCRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)propyl]-2,3-dihydro-1H-indene-1-carboxamide
• Synonyms: N-[3-(methylthio)propyl]indane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.899604
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6286457
• LogD (pH = 7.4): 2.6286457
• Log P: 2.6286457
• Molar Refractivity: 73.7353 cm^3
• Polarizability: 28.600609 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 2.12
• LOG S: -2.83
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5