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

• ChemBase ID: 679919
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)Cc2cc(C(CN(C)C)(O)C)ccc2OCC1
• Canonical SMILES: CN(CC(c1ccc2c(c1)CN(CCO2)C(=O)c1cccc(c1)n1cccn1)(O)C)C
• InChI: InChI=1S/C24H28N4O3/c1-24(30,17-26(2)3)20-8-9-22-19(14-20)16-27(12-13-31-22)23(29)18-6-4-7-21(15-18)28-11-5-10-25-28/h4-11,14-15,30H,12-13,16-17H2,1-3H3
• InChIKey: GYBXCHSHZIFDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.937313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7386059
• LogD (pH = 7.4): 0.93940747
• Log P: 2.3439722
• Molar Refractivity: 121.5417 cm^3
• Polarizability: 46.646473 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.76
• LOG S: -4.15
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 4