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

• ChemBase ID: 478689
• Molecular Formular: C27H20N2O4S
• Molecular Mass: 468.5237
• Monoisotopic Mass: 468.11437813
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C(=O)c1ncccc1)C2)cccc3
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)C(=O)c1ccccn1)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C27H20N2O4S/c30-21-15-17(19-6-5-10-24-26(19)33-22-8-1-2-9-23(22)34-24)14-18-16-29(12-13-32-25(18)21)27(31)20-7-3-4-11-28-20/h1-11,14-15,30H,12-13,16H2
• InChIKey: XLYCLLRYFSKIAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(phenoxathiin-4-yl)-4-(pyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(phenoxathiin-4-yl)-4-(pyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(4-phenoxathiinyl)-4-(2-pyridinylcarbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 4.8940926
• LogD (pH = 7.4): 4.891276
• Log P: 4.894144
• Molar Refractivity: 131.4917 cm^3
• Polarizability: 51.52631 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.575762
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 5.65
• LOG S: -6.61
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5