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

• ChemBase ID: 319622
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: [C@H]1(C(=O)NCC2Oc3c(cc(cc3)c3cnccc3)C2)[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C([C@@H]1C[C@H]2C[C@@H]1C=C2)NCC1Cc2c(O1)ccc(c2)c1cccnc1
• InChI: InChI=1S/C22H22N2O2/c25-22(20-9-14-3-4-16(20)8-14)24-13-19-11-18-10-15(5-6-21(18)26-19)17-2-1-7-23-12-17/h1-7,10,12,14,16,19-20H,8-9,11,13H2,(H,24,25)/t14-,16+,19?,20-/m1/s1
• InChIKey: ORLZGLQPIUJPPK-GQIMNJFNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7220137
• LogD (pH = 7.4): 2.7831175
• Log P: 2.78397
• Molar Refractivity: 100.8867 cm^3
• Polarizability: 40.11028 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: 2.97
• LOG S: -5.36
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4