7-methoxy-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine

• ChemBase ID: 856076
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(nnc(o1)CN1CCc2c(CC1)ccc(c2)OC)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)CCN(CC2)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-24-17-5-4-14-6-9-23(10-7-15(14)11-17)13-18-21-22-19(25-18)16-3-2-8-20-12-16/h2-5,8,11-12H,6-7,9-10,13H2,1H3
• InChIKey: BTEOOAMNGUEUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-2,3,4,5-tetrahydro-1H-3-benzazepine
• IUPAC Traditional name: 7-methoxy-3-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}-1,2,4,5-tetrahydro-3-benzazepine
• Synonyms: 7-methoxy-3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.66223896
• LogD (pH = 7.4): 1.0833173
• Log P: 1.6716981
• Molar Refractivity: 106.9384 cm^3
• Polarizability: 36.78124 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.1
• LOG S: -2.44
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4