2-{4-[4-(propan-2-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-4-(1H-pyrazol-1-yl)butan-2-ol

• ChemBase ID: 589618
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: N1(C(=O)c2ccc(OC(C)C)cc2)Cc2cc(C(CCn3nccc3)(O)C)ccc2OCC1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1CCOc2c(C1)cc(cc2)C(CCn1cccn1)(O)C)C
• InChI: InChI=1S/C26H31N3O4/c1-19(2)33-23-8-5-20(6-9-23)25(30)28-15-16-32-24-10-7-22(17-21(24)18-28)26(3,31)11-14-29-13-4-12-27-29/h4-10,12-13,17,19,31H,11,14-16,18H2,1-3H3
• InChIKey: ZWPLKHJTIFLBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(propan-2-yloxy)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-4-(1H-pyrazol-1-yl)butan-2-ol
• IUPAC Traditional name: 2-[4-(4-isopropoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-4-(pyrazol-1-yl)butan-2-ol
• Synonyms: 2-[4-(4-isopropoxybenzoyl)-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): 3.1446254
• LogD (pH = 7.4): 3.1447597
• Log P: 3.1447616
• Molar Refractivity: 138.6493 cm^3
• Polarizability: 48.726326 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.55
• LOG S: -6.28
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 6