(2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 572085
• Molecular Formular: C18H22ClN3O4
• Molecular Mass: 379.83798
• Monoisotopic Mass: 379.12988388
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc2c(o1)c(OC)cc(c2)Cl
• InChI: InChI=1S/C18H22ClN3O4/c1-4-20-17(23)13-8-12(9-22(13)2)21-18(24)15-6-10-5-11(19)7-14(25-3)16(10)26-15/h5-7,12-13H,4,8-9H2,1-3H3,(H,20,23)(H,21,24)/t12-,13-/m0/s1
• InChIKey: AFZHZKLFOIYACI-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(5-chloro-7-methoxy-1-benzofuran-2-amido)-N-ethyl-1-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-{[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]amino}-N-ethyl-1-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597503
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.055350725
• LogD (pH = 7.4): 0.9622515
• Log P: 1.0033875
• Molar Refractivity: 97.9028 cm^3
• Polarizability: 38.718292 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -3.21
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5