(1R,2R,4R)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase ID: 466745
• Molecular Formular: C22H21ClN2O2
• Molecular Mass: 380.86734
• Monoisotopic Mass: 380.1291556
• SMILES: c12c(cc(cc1c1ccncc1)Cl)CC(O2)CNC(=O)[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)c(cc(c2)Cl)c1ccncc1
• InChI: InChI=1S/C22H21ClN2O2/c23-17-9-16-10-18(12-25-22(26)20-8-13-1-2-15(20)7-13)27-21(16)19(11-17)14-3-5-24-6-4-14/h1-6,9,11,13,15,18,20H,7-8,10,12H2,(H,25,26)/t13-,15+,18?,20-/m1/s1
• InChIKey: VQRGKJRLIKCOFO-KZTQZPKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4R)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC Traditional name: (1R,2R,4R)-N-{[5-chloro-7-(pyridin-4-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
• Synonyms: (1R*,2R*,4R*)-N-{[5-chloro-7-(4-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3429022
• LogD (pH = 7.4): 3.387409
• Log P: 3.3880148
• Molar Refractivity: 105.6915 cm^3
• Polarizability: 41.947144 Å^3
• Polar Surface Area: 51.22 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: 3.76
• LOG S: -5.96
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4