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

• ChemBase ID: 453411
• Molecular Formular: C21H20ClNO2S
• Molecular Mass: 385.907
• Monoisotopic Mass: 385.09032757
• SMILES: c12c(cc(c3cscc3)cc2Cl)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)c1cscc1
• InChI: InChI=1S/C21H20ClNO2S/c22-19-9-15(14-3-4-26-11-14)7-16-8-17(25-20(16)19)10-23-21(24)18-6-12-1-2-13(18)5-12/h1-4,7,9,11-13,17-18H,5-6,8,10H2,(H,23,24)/t12-,13+,17?,18-/m1/s1
• InChIKey: FBKHDHFXFPTYQU-WABZOAMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.828663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.386129
• LogD (pH = 7.4): 4.386129
• Log P: 4.386129
• Molar Refractivity: 104.9542 cm^3
• Polarizability: 41.51505 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -6.91
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4