N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 699525
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(nc(on1)CCNC(=O)C1Cc2c(OCC1)cccc2)c1ncccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-20(15-9-12-26-17-7-2-1-5-14(17)13-15)22-11-8-18-23-19(24-27-18)16-6-3-4-10-21-16/h1-7,10,15H,8-9,11-13H2,(H,22,25)
• InChIKey: DSDXEEMLRIIXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.074877
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7679734
• LogD (pH = 7.4): 2.7679734
• Log P: 2.7679734
• Molar Refractivity: 110.1289 cm^3
• Polarizability: 38.47729 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.2
• LOG S: -3.74
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 5