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

• ChemBase ID: 440814
• Molecular Formular: C27H23N3O4S
• Molecular Mass: 485.55422
• Monoisotopic Mass: 485.14092723
• SMILES: c1(n(nc(c1)C)C)C(=O)N1Cc2c(c(cc(c3c4Oc5c(Sc4ccc3)cccc5)c2)O)OCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc2c1Oc1ccccc1S2)C
• InChI: InChI=1S/C27H23N3O4S/c1-16-12-20(29(2)28-16)27(32)30-10-11-33-25-18(15-30)13-17(14-21(25)31)19-6-5-9-24-26(19)34-22-7-3-4-8-23(22)35-24/h3-9,12-14,31H,10-11,15H2,1-2H3
• InChIKey: UBEAFLKMSKJAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-7-(phenoxathiin-4-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(2,5-dimethylpyrazole-3-carbonyl)-7-(phenoxathiin-4-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-7-(4-phenoxathiinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.575762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.205042
• LogD (pH = 7.4): 4.202328
• Log P: 4.2051973
• Molar Refractivity: 147.393 cm^3
• Polarizability: 52.751476 Å^3
• Polar Surface Area: 76.82 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: 5.59
• LOG S: -7.45
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 2