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

• ChemBase ID: 480537
• Molecular Formular: C21H21ClN2O2S
• Molecular Mass: 400.92164
• Monoisotopic Mass: 400.1012266
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)CCSC)Cl
• Canonical SMILES: CSCCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H21ClN2O2S/c1-27-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)26-17)13-2-3-19-14(8-13)4-6-23-19/h2-4,6,8-9,11,17,23H,5,7,10,12H2,1H3,(H,24,25)
• InChIKey: AXYLWJIVSBBCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.013493
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3452682
• LogD (pH = 7.4): 4.3452682
• Log P: 4.3452682
• Molar Refractivity: 111.0033 cm^3
• Polarizability: 45.45881 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.96
• LOG S: -6.88
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5