2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-4-(1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 545051
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: C(=O)(N1Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C23H26N4O3S/c1-23(29,8-12-27-11-4-10-25-27)18-6-7-20-17(15-18)16-26(13-14-30-20)22(28)19-5-3-9-24-21(19)31-2/h3-7,9-11,15,29H,8,12-14,16H2,1-2H3
• InChIKey: IDGLHLJFLPFODT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-4-(1H-pyrazol-1-yl)butan-2-ol
• IUPAC Traditional name: 2-{4-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-4-(pyrazol-1-yl)butan-2-ol
• Synonyms: 2-(4-{[2-(methylthio)-3-pyridinyl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-4-(1H-pyrazol-1-yl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.252943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5336418
• LogD (pH = 7.4): 2.534047
• Log P: 2.5340521
• Molar Refractivity: 133.9342 cm^3
• Polarizability: 46.542408 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.54
• LOG S: -5.91
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5