4-(3-phenylbutyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 530195
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CCN1CCOc2c(C1)cc(cc2O)c1cccnc1
• InChI: InChI=1S/C24H26N2O2/c1-18(19-6-3-2-4-7-19)9-11-26-12-13-28-24-22(17-26)14-21(15-23(24)27)20-8-5-10-25-16-20/h2-8,10,14-16,18,27H,9,11-13,17H2,1H3
• InChIKey: JXMSEMNRMWZDEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-phenylbutyl)-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-(3-phenylbutyl)-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-(3-phenylbutyl)-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Log P: 4.285393
• Molar Refractivity: 112.5723 cm^3
• Polarizability: 44.93084 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.62947
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7436212
• LogD (pH = 7.4): 3.5522728

供应商提供(Chembridge)

• Log P: 4.71
• LOG S: -4.65
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1