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

• ChemBase ID: 688895
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: N1(C(=O)c2n[nH]cc2)Cc2c(c(cc(c2)c2cnccc2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1n[nH]cc1)c1cccnc1
• InChI: InChI=1S/C18H16N4O3/c23-16-9-13(12-2-1-4-19-10-12)8-14-11-22(6-7-25-17(14)16)18(24)15-3-5-20-21-15/h1-5,8-10,23H,6-7,11H2,(H,20,21)
• InChIKey: LHLXZMZZXAUJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.519874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4231235
• LogD (pH = 7.4): 1.4784589
• Log P: 1.482537
• Molar Refractivity: 92.3122 cm^3
• Polarizability: 35.693863 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.31
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 2