(2E)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenylprop-2-en-1-one

• ChemBase ID: 350313
• Molecular Formular: C23H20N2O3
• Molecular Mass: 372.4165
• Monoisotopic Mass: 372.14739251
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)/C=C/c2ccccc2)C1
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2O)c1cccnc1)/C=C/c1ccccc1
• InChI: InChI=1S/C23H20N2O3/c26-21-14-19(18-7-4-10-24-15-18)13-20-16-25(11-12-28-23(20)21)22(27)9-8-17-5-2-1-3-6-17/h1-10,13-15,26H,11-12,16H2/b9-8+
• InChIKey: WHNIGWNCSAEHQM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-phenylprop-2-en-1-one
• Synonyms: 4-[(2E)-3-phenylprop-2-enoyl]-7-pyridin-3-yl-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2383552
• LogD (pH = 7.4): 3.294241
• Log P: 3.2977602
• Molar Refractivity: 108.7425 cm^3
• Polarizability: 42.631058 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -4.17
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3