(1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide

• ChemBase ID: 657925
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c1(oc2c(c1)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)cc(o2)c1ccccc1
• InChI: InChI=1S/C20H20N2O2/c21-16-7-6-14(10-16)20(23)22-17-8-9-18-15(11-17)12-19(24-18)13-4-2-1-3-5-13/h1-5,8-9,11-12,14,16H,6-7,10,21H2,(H,22,23)/t14-,16+/m0/s1
• InChIKey: WKNNZVOTVCBJEY-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(2-phenyl-1-benzofuran-5-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.756746
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.088128775
• LogD (pH = 7.4): 0.49241155
• Log P: 3.1126392
• Molar Refractivity: 94.704 cm^3
• Polarizability: 38.785427 Å^3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.24
• LOG S: -4.3
• Polar Surface Area: 68.26 Å^2
• Rotatable Bonds: 3