4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 488490
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H26N2O3/c1-16-10-23(28-3)17(2)9-20(16)14-26-7-8-29-24-21(15-26)11-19(12-22(24)27)18-5-4-6-25-13-18/h4-6,9-13,27H,7-8,14-15H2,1-3H3
• InChIKey: LTPCOWUQAMZYNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(4-methoxy-2,5-dimethylbenzyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.606011
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.441219
• LogD (pH = 7.4): 4.035121
• Log P: 4.3050785
• Molar Refractivity: 115.2133 cm^3
• Polarizability: 45.48734 Å^3
• Polar Surface Area: 54.82 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: 4.28
• LOG S: -4.37
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3