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

• ChemBase ID: 454356
• Molecular Formular: C22H20ClN3O3
• Molecular Mass: 409.8655
• Monoisotopic Mass: 409.1193192
• SMILES: c12c(c3cc4c([nH]cc4)cc3)cc(cc1CC(O2)CNC(=O)[C@H]1NC(=O)CC1)Cl
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H20ClN3O3/c23-15-8-14-9-16(11-25-22(28)19-3-4-20(27)26-19)29-21(14)17(10-15)12-1-2-18-13(7-12)5-6-24-18/h1-2,5-8,10,16,19,24H,3-4,9,11H2,(H,25,28)(H,26,27)/t16?,19-/m0/s1
• InChIKey: HEUZCZKQVPSYFD-CVMIBEPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• Synonyms: N-{[5-chloro-7-(1H-indol-5-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-oxo-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.814138
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.620799
• LogD (pH = 7.4): 2.6206527
• Log P: 2.620801
• Molar Refractivity: 109.3662 cm^3
• Polarizability: 44.69755 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.51
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4