(2S,4R)-4-amino-1-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 351327
• Molecular Formular: C17H20ClN3O4
• Molecular Mass: 365.8114
• Monoisotopic Mass: 365.11423382
• SMILES: N1(C(=O)c2oc3c(c2)cc(cc3OC)Cl)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(o1)c(OC)cc(c2)Cl)N
• InChI: InChI=1S/C17H20ClN3O4/c1-3-20-16(22)12-7-11(19)8-21(12)17(23)14-5-9-4-10(18)6-13(24-2)15(9)25-14/h4-6,11-12H,3,7-8,19H2,1-2H3,(H,20,22)/t11-,12+/m1/s1
• InChIKey: LOTKBIGLZOWSDJ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.200952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5281982
• LogD (pH = 7.4): -1.326107
• Log P: 0.41143525
• Molar Refractivity: 92.7302 cm^3
• Polarizability: 36.884796 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.49
• LOG S: -2.76
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 4