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

• ChemBase ID: 508267
• Molecular Formular: C19H22N2O2S
• Molecular Mass: 342.45518
• Monoisotopic Mass: 342.14019895
• SMILES: c12c(c3ncccc3)cc(cc1CC(O2)CNC(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)C)c1ccccn1
• InChI: InChI=1S/C19H22N2O2S/c1-13-9-14-11-15(12-21-18(22)6-8-24-2)23-19(14)16(10-13)17-5-3-4-7-20-17/h3-5,7,9-10,15H,6,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: QACIYTGDXUJIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58146
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3180048
• LogD (pH = 7.4): 3.3239841
• Log P: 3.324061
• Molar Refractivity: 97.6243 cm^3
• Polarizability: 39.264427 Å^3
• Polar Surface Area: 51.22 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: 3.43
• LOG S: -5.21
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5