2-[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol

• ChemBase ID: 318477
• Molecular Formular: C23H31NO3
• Molecular Mass: 369.49714
• Monoisotopic Mass: 369.23039386
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc1OCCN(C2)CCC(C)C
• Canonical SMILES: CC(CCN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C)C
• InChI: InChI=1S/C23H31NO3/c1-18(2)11-12-24-13-14-26-22-10-9-20(15-19(22)16-24)23(3,25)17-27-21-7-5-4-6-8-21/h4-10,15,18,25H,11-14,16-17H2,1-3H3
• InChIKey: JSTCJTGXIXBIKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• IUPAC Traditional name: 2-[4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-1-phenoxypropan-2-ol
• Synonyms: 2-[4-(3-methylbutyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-1-phenoxy-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521024
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6996957
• LogD (pH = 7.4): 3.4716904
• Log P: 4.4134083
• Molar Refractivity: 109.1936 cm^3
• Polarizability: 42.953537 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.76
• LOG S: -4.77
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6