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

• ChemBase ID: 570027
• Molecular Formular: C20H19ClN2O2
• Molecular Mass: 354.83006
• Monoisotopic Mass: 354.11350554
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)CC)Cl
• Canonical SMILES: CCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19ClN2O2/c1-2-19(24)23-11-16-9-14-8-15(21)10-17(20(14)25-16)12-3-4-18-13(7-12)5-6-22-18/h3-8,10,16,22H,2,9,11H2,1H3,(H,23,24)
• InChIKey: USMPUOCNRBGENF-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}propanamide
• IUPAC Traditional name: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide
• Synonyms: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.997901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9876606
• LogD (pH = 7.4): 3.987661
• Log P: 3.987661
• Molar Refractivity: 98.549 cm^3
• Polarizability: 40.561035 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.43
• LOG S: -5.92
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3