4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 654098
• Molecular Formular: C22H18N4O3
• Molecular Mass: 386.40332
• Monoisotopic Mass: 386.13789046
• SMILES: n1c(noc1c1ccccc1)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1noc(n1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C22H18N4O3/c27-19-12-17(16-7-4-8-23-13-16)11-18-14-26(9-10-28-20(18)19)22-24-21(29-25-22)15-5-2-1-3-6-15/h1-8,11-13,27H,9-10,14H2
• InChIKey: XCWNOFDOTAWAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601285
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.9247303
• LogD (pH = 7.4): 3.9806168
• Log P: 3.9841363
• Molar Refractivity: 120.2173 cm^3
• Polarizability: 42.56364 Å^3
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -4.08
• Polar Surface Area: 84.51 Å^2
• Rotatable Bonds: 3