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

• ChemBase ID: 352934
• Molecular Formular: C21H20ClN3O2
• Molecular Mass: 381.8554
• Monoisotopic Mass: 381.12440458
• SMILES: c12c(cc(cc2Cl)c2cncnc2)CC(O1)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(Cl)cc(c2)c1cncnc1
• InChI: InChI=1S/C21H20ClN3O2/c22-19-7-14(16-8-23-11-24-9-16)5-15-6-17(27-20(15)19)10-25-21(26)18-4-12-1-2-13(18)3-12/h1-2,5,7-9,11-13,17-18H,3-4,6,10H2,(H,25,26)/t12-,13+,17?,18+/m1/s1
• InChIKey: QRGVQCZZJOOEIY-DWYMVEFQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.502267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.682152
• LogD (pH = 7.4): 2.6821764
• Log P: 2.6821768
• Molar Refractivity: 104.5127 cm^3
• Polarizability: 41.082355 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -5.34
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4