N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide

• ChemBase ID: 696368
• Molecular Formular: C17H18ClNO2S2
• Molecular Mass: 367.91332
• Monoisotopic Mass: 367.0467485
• SMILES: c12c(cc(c3cscc3)cc2Cl)CC(O1)CNC(=O)CCSC
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C17H18ClNO2S2/c1-22-4-3-16(20)19-9-14-7-13-6-12(11-2-5-23-10-11)8-15(18)17(13)21-14/h2,5-6,8,10,14H,3-4,7,9H2,1H3,(H,19,20)
• InChIKey: COFVBZKAFSYIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylsulfanyl)propanamide
• Synonyms: N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.026948
• LogD (pH = 7.4): 4.026948
• Log P: 4.026948
• Molar Refractivity: 97.0226 cm^3
• Polarizability: 38.91107 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.63
• LOG S: -6.22
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5