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

• ChemBase ID: 618428
• Molecular Formular: C24H25NO2S
• Molecular Mass: 391.5258
• Monoisotopic Mass: 391.16060005
• SMILES: [C@@H]1(C(=O)NCC2Oc3c(cc(c4ccc(SC)cc4)cc3)C2)[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: CSc1ccc(cc1)c1ccc2c(c1)CC(O2)CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C24H25NO2S/c1-28-21-7-4-16(5-8-21)17-6-9-23-19(12-17)13-20(27-23)14-25-24(26)22-11-15-2-3-18(22)10-15/h2-9,12,15,18,20,22H,10-11,13-14H2,1H3,(H,25,26)/t15-,18+,20?,22+/m1/s1
• InChIKey: GDWUAEWYQHOXPI-RWYFZFOTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.565133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6298594
• LogD (pH = 7.4): 4.6298594
• Log P: 4.6298594
• Molar Refractivity: 115.8025 cm^3
• Polarizability: 45.908993 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.93
• LOG S: -6.75
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4