1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-methoxypropan-1-one

• ChemBase ID: 780660
• Molecular Formular: C25H23NO4S
• Molecular Mass: 433.51942
• Monoisotopic Mass: 433.13477922
• SMILES: c12c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCCN(C(=O)CCOC)C1
• Canonical SMILES: COCCC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2
• InChI: InChI=1S/C25H23NO4S/c1-29-10-8-24(28)26-9-11-30-25-18(15-26)12-17(14-21(25)27)16-6-7-23-20(13-16)19-4-2-3-5-22(19)31-23/h2-7,12-14,27H,8-11,15H2,1H3
• InChIKey: JVNKZNFXVFSTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-3-methoxypropan-1-one
• IUPAC Traditional name: 1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-methoxypropan-1-one
• Synonyms: 7-dibenzo[b,d]thien-2-yl-4-(3-methoxypropanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.64308
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1904683
• LogD (pH = 7.4): 4.188042
• Log P: 4.1905
• Molar Refractivity: 121.2104 cm^3
• Polarizability: 50.337868 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -6.96
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4