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

• ChemBase ID: 376841
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)CCOC)Cl
• Canonical SMILES: COCCC(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H21ClN2O3/c1-26-7-5-20(25)24-12-17-10-15-9-16(22)11-18(21(15)27-17)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: MUXSVFXBHZXWEV-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-methoxypropanamide
• IUPAC Traditional name: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide
• Synonyms: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.350016
• LogD (pH = 7.4): 3.350016
• Log P: 3.350016
• Molar Refractivity: 105.0749 cm^3
• Polarizability: 43.077103 Å^3
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.2
• LOG S: -5.78
• Polar Surface Area: 63.35 Å^2
• Rotatable Bonds: 5