7-(5-chloropyridin-2-yl)-4-(pyridazine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 539909
• Molecular Formular: C19H15ClN4O3
• Molecular Mass: 382.8004
• Monoisotopic Mass: 382.08326804
• SMILES: N1(C(=O)c2nnccc2)Cc2c(c(cc(c2)c2ncc(cc2)Cl)O)OCC1
• Canonical SMILES: Clc1ccc(nc1)c1cc2CN(CCOc2c(c1)O)C(=O)c1cccnn1
• InChI: InChI=1S/C19H15ClN4O3/c20-14-3-4-15(21-10-14)12-8-13-11-24(6-7-27-18(13)17(25)9-12)19(26)16-2-1-5-22-23-16/h1-5,8-10,25H,6-7,11H2
• InChIKey: IPAXTXKYXCKRGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454175
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9702985
• LogD (pH = 7.4): 1.9670103
• Log P: 1.9708058
• Molar Refractivity: 100.764 cm^3
• Polarizability: 38.998466 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.05
• LOG S: -3.34
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 2