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

• ChemBase ID: 440226
• Molecular Formular: C26H29NO4
• Molecular Mass: 419.51276
• Monoisotopic Mass: 419.20965841
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C26H29NO4/c1-26(28,19-31-23-8-4-3-5-9-23)22-11-12-25-21(16-22)18-27(13-14-30-25)17-20-7-6-10-24(15-20)29-2/h3-12,15-16,28H,13-14,17-19H2,1-2H3
• InChIKey: RPNYVLHUFSJIIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7522106
• LogD (pH = 7.4): 4.188826
• Log P: 4.369292
• Molar Refractivity: 121.8472 cm^3
• Polarizability: 47.691357 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -4.82
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6