N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 373710
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1c(oc(n1)CNC(=O)C1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c24-19(16-10-11-25-17-9-5-4-8-15(17)12-16)21-13-18-22-23-20(26-18)14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,24)
• InChIKey: QAJLXUIRFHKKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.769192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1879277
• LogD (pH = 7.4): 2.1879263
• Log P: 2.187928
• Molar Refractivity: 107.9584 cm^3
• Polarizability: 37.513103 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.29
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4