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

• ChemBase ID: 465469
• Molecular Formular: C22H18N4O2
• Molecular Mass: 370.40392
• Monoisotopic Mass: 370.14297584
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2nc3c(nc2)cccc3)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1cnc2c(n1)cccc2)c1cccnc1
• InChI: InChI=1S/C22H18N4O2/c27-20-11-16(15-4-3-7-23-12-15)10-17-14-26(8-9-28-22(17)20)21-13-24-18-5-1-2-6-19(18)25-21/h1-7,10-13,27H,8-9,14H2
• InChIKey: WPSAUTXQJDRWIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.462669
• LogD (pH = 7.4): 3.5193162
• Log P: 3.5228443
• Molar Refractivity: 106.2595 cm^3
• Polarizability: 42.948563 Å^3
• Polar Surface Area: 71.37 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: 1.63
• LOG S: -3.29
• Polar Surface Area: 71.37 Å^2
• Rotatable Bonds: 2