1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 632011
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: c1(c2nnc(o2)CCC(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)c(oc(c1)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C22H25N3O5/c1-13-9-17(14(2)29-13)22-24-23-20(30-22)5-6-21(26)25-8-7-15-10-18(27-3)19(28-4)11-16(15)12-25/h9-11H,5-8,12H2,1-4H3
• InChIKey: IJIWWCNCDRJTHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 2-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.55618
• LogD (pH = 7.4): 1.55618
• Log P: 1.55618
• Molar Refractivity: 122.6962 cm^3
• Polarizability: 42.31725 Å^3
• Polar Surface Area: 90.83 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 0.44
• LOG S: -4.29
• Polar Surface Area: 90.83 Å^2