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

• ChemBase ID: 780913
• Molecular Formular: C21H17N3O3
• Molecular Mass: 359.37798
• Monoisotopic Mass: 359.12699142
• SMILES: c1(nc2c(o1)cccc2)N1Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nc2c(o1)cccc2)c1cccnc1
• InChI: InChI=1S/C21H17N3O3/c25-18-11-15(14-4-3-7-22-12-14)10-16-13-24(8-9-26-20(16)18)21-23-17-5-1-2-6-19(17)27-21/h1-7,10-12,25H,8-9,13H2
• InChIKey: NSFAEOGRIIWAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.60124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5740159
• LogD (pH = 7.4): 3.629904
• Log P: 3.6334238
• Molar Refractivity: 100.692 cm^3
• Polarizability: 40.69058 Å^3
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.0
• LOG S: -4.38
• Polar Surface Area: 71.62 Å^2
• Rotatable Bonds: 2