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

• ChemBase ID: 849487
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(oc(n1)CNC(=O)CN1Cc2c(OCC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CN1CCOc2c(C1)cccc2)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18(14-24-10-11-26-17-9-5-4-8-16(17)13-24)21-12-19-22-23-20(27-19)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,25)
• InChIKey: KKXZYLQDVQYQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)acetamide
• IUPAC Traditional name: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• Synonyms: 2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7734911
• LogD (pH = 7.4): 1.2719244
• Log P: 1.2840127
• Molar Refractivity: 111.8652 cm^3
• Polarizability: 39.03902 Å^3
• Polar Surface Area: 80.49 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: 1.31
• LOG S: -2.98
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5