2-{4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol

• ChemBase ID: 524656
• Molecular Formular: C23H29NO3
• Molecular Mass: 367.48126
• Monoisotopic Mass: 367.21474379
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)\C
• InChI: InChI=1S/C23H29NO3/c1-4-18(2)15-24-12-13-26-22-11-10-20(14-19(22)16-24)23(3,25)17-27-21-8-6-5-7-9-21/h4-11,14,25H,12-13,15-17H2,1-3H3/b18-4+
• InChIKey: NPWABZKXLJHDOQ-JJPRUIFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-2-methylbut-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-{4-[(2E)-2-methylbut-2-en-1-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-1-phenoxypropan-2-ol
• Synonyms: 2-{4-[(2E)-2-methyl-2-buten-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1934016
• LogD (pH = 7.4): 3.8217738
• Log P: 4.163736
• Molar Refractivity: 109.8896 cm^3
• Polarizability: 42.71595 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -4.61
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6