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

• ChemBase ID: 597383
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1Cc2cc(C(C(C)C)O)ccc2OCC1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)C(=O)c1ccccc1n1cccn1)C(C)C
• InChI: InChI=1S/C23H25N3O3/c1-16(2)22(27)17-8-9-21-18(14-17)15-25(12-13-29-21)23(28)19-6-3-4-7-20(19)26-11-5-10-24-26/h3-11,14,16,22,27H,12-13,15H2,1-2H3
• InChIKey: MERRULUFLWCOIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}propan-1-ol
• IUPAC Traditional name: 2-methyl-1-{4-[2-(pyrazol-1-yl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}propan-1-ol
• Synonyms: 2-methyl-1-{4-[2-(1H-pyrazol-1-yl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.288998
• LogD (pH = 7.4): 3.2890534
• Log P: 3.2890542
• Molar Refractivity: 112.6286 cm^3
• Polarizability: 43.283054 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.02
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3