4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 620853
• Molecular Formular: C27H25N3O2S2
• Molecular Mass: 487.6363
• Monoisotopic Mass: 487.13881906
• SMILES: c1(c(n(nc1)C)C)CN1Cc2c(c(cc(c3c4Sc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)Cc1cnn(c1C)C)c1cccc2c1Sc1ccccc1S2
• InChI: InChI=1S/C27H25N3O2S2/c1-17-20(14-28-29(17)2)16-30-10-11-32-26-19(15-30)12-18(13-22(26)31)21-6-5-9-25-27(21)34-24-8-4-3-7-23(24)33-25/h3-9,12-14,31H,10-11,15-16H2,1-2H3
• InChIKey: VRVOUWGXXTYFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(thianthren-1-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(1,5-dimethylpyrazol-4-yl)methyl]-7-(thianthren-1-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(1-thianthrenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.610468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3590555
• LogD (pH = 7.4): 5.5834775
• Log P: 5.685254
• Molar Refractivity: 154.1879 cm^3
• Polarizability: 55.612827 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.86
• LOG S: -6.86
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3