2-[4-(2,6-dimethoxypyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-4-(1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 622678
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: c1(C(=O)N2Cc3cc(C(CCn4nccc4)(O)C)ccc3OCC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C
• InChI: InChI=1S/C24H28N4O5/c1-24(30,9-12-28-11-4-10-25-28)18-5-7-20-17(15-18)16-27(13-14-33-20)23(29)19-6-8-21(31-2)26-22(19)32-3/h4-8,10-11,15,30H,9,12-14,16H2,1-3H3
• InChIKey: JDLWPGAHGKFKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,6-dimethoxypyridine-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-(2,6-dimethoxypyridine-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-4-(pyrazol-1-yl)butan-2-ol
• Synonyms: 2-{4-[(2,6-dimethoxy-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: 7
• H Donor: 1
• LogD (pH = 5.5): 2.1848109
• LogD (pH = 7.4): 2.184948
• Log P: 2.1849499
• Molar Refractivity: 134.4152 cm^3
• Polarizability: 46.715282 Å^3
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.53
• LOG S: -5.49
• Polar Surface Area: 98.94 Å^2
• Rotatable Bonds: 5