1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one

• ChemBase ID: 697841
• Molecular Formular: C26H23NO4S
• Molecular Mass: 445.53012
• Monoisotopic Mass: 445.13477922
• SMILES: c12Oc3c(Sc1cccc2c1cc2c(c(c1)O)OCCN(C2)C(=O)CCC=C)cccc3
• Canonical SMILES: C=CCCC(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2
• InChI: InChI=1S/C26H23NO4S/c1-2-3-11-24(29)27-12-13-30-25-18(16-27)14-17(15-20(25)28)19-7-6-10-23-26(19)31-21-8-4-5-9-22(21)32-23/h2,4-10,14-15,28H,1,3,11-13,16H2
• InChIKey: KIDRXLJFZORQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• IUPAC Traditional name: 1-[9-hydroxy-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pent-4-en-1-one
• Synonyms: 4-(4-pentenoyl)-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1574407
• LogD (pH = 7.4): 5.154609
• Log P: 5.157477
• Molar Refractivity: 127.2231 cm^3
• Polarizability: 50.17746 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.63
• LOG S: -6.38
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4