(2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 832720
• Molecular Formular: C20H21ClN2O3S
• Molecular Mass: 404.91034
• Monoisotopic Mass: 404.09614122
• SMILES: N1([C@H](C(=O)NCC2Oc3c(cc(c4cscc4)cc3Cl)C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1cscc1
• InChI: InChI=1S/C20H21ClN2O3S/c1-12(24)23-5-2-3-18(23)20(25)22-10-16-8-15-7-14(13-4-6-27-11-13)9-17(21)19(15)26-16/h4,6-7,9,11,16,18H,2-3,5,8,10H2,1H3,(H,22,25)/t16?,18-/m0/s1
• InChIKey: PXDGWXOGRKENPH-DAFXYXGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{[7-chloro-5-(thiophen-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-{[7-chloro-5-(3-thienyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.518954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7049515
• LogD (pH = 7.4): 2.7049515
• Log P: 2.7049515
• Molar Refractivity: 104.9279 cm^3
• Polarizability: 41.873966 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -5.33
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4