7-(4-methylphenyl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 723216
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3ccc(cc3)C)O)OCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCOc2c(C1)cc(cc2O)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O3/c1-3-10-26-20(8-9-24-26)23(28)25-11-12-29-22-19(15-25)13-18(14-21(22)27)17-6-4-16(2)5-7-17/h4-9,13-14,27H,3,10-12,15H2,1-2H3
• InChIKey: JWZWFAIAAXSZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylphenyl)-4-(1-propyl-1H-pyrazole-5-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(4-methylphenyl)-4-(2-propylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(4-methylphenyl)-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.650698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7507439
• LogD (pH = 7.4): 3.7483733
• Log P: 3.7507882
• Molar Refractivity: 124.2484 cm^3
• Polarizability: 43.793938 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: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.68
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4