1-{4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol

• ChemBase ID: 504647
• Molecular Formular: C26H29NO3
• Molecular Mass: 403.51336
• Monoisotopic Mass: 403.21474379
• SMILES: c12cc(ccc2OCCN(C1)Cc1cc(OC)ccc1)C(CCc1ccccc1)O
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
• InChI: InChI=1S/C26H29NO3/c1-29-24-9-5-8-21(16-24)18-27-14-15-30-26-13-11-22(17-23(26)19-27)25(28)12-10-20-6-3-2-4-7-20/h2-9,11,13,16-17,25,28H,10,12,14-15,18-19H2,1H3
• InChIKey: PMYLJIOJUHGLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• IUPAC Traditional name: 1-{4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-3-phenylpropan-1-ol
• Synonyms: 1-[4-(3-methoxybenzyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]-3-phenyl-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2319012
• LogD (pH = 7.4): 4.702274
• Log P: 4.9023685
• Molar Refractivity: 120.6254 cm^3
• Polarizability: 46.957348 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: 4.87
• LOG S: -4.82
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6