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

• ChemBase ID: 550597
• Molecular Formular: C20H19ClN2O3
• Molecular Mass: 370.82946
• Monoisotopic Mass: 370.10842016
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)COC)Cl
• Canonical SMILES: COCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19ClN2O3/c1-25-11-19(24)23-10-16-8-14-7-15(21)9-17(20(14)26-16)12-2-3-18-13(6-12)4-5-22-18/h2-7,9,16,22H,8,10-11H2,1H3,(H,23,24)
• InChIKey: LSMSVRKZLIEUSN-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}-2-methoxyacetamide
• IUPAC Traditional name: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxyacetamide
• Synonyms: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.698538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1130035
• LogD (pH = 7.4): 3.1130033
• Log P: 3.1130035
• Molar Refractivity: 100.3755 cm^3
• Polarizability: 41.232975 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.94
• LOG S: -5.14
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 4