1-(4-{[4-(dimethylamino)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol

• ChemBase ID: 410050
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: OC(c1ccc2c(c1)CN(CCO2)Cc1ccc(cc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H30N2O2/c1-27(2)24-11-8-21(9-12-24)18-28-14-15-30-26-13-10-22(17-23(26)19-28)25(29)16-20-6-4-3-5-7-20/h3-13,17,25,29H,14-16,18-19H2,1-2H3
• InChIKey: HSRUZKIOWVBCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[4-(dimethylamino)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-2-phenylethan-1-ol
• IUPAC Traditional name: 1-(4-{[4-(dimethylamino)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-2-phenylethanol
• Synonyms: 1-{4-[4-(dimethylamino)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.675513
• LogD (pH = 7.4): 4.3454733
• Log P: 4.723515
• Molar Refractivity: 123.9898 cm^3
• Polarizability: 47.432144 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.73
• LOG S: -5.3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5