1-phenoxy-2-[4-(pyridin-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propan-2-ol

• ChemBase ID: 395773
• Molecular Formular: C24H26N2O3
• Molecular Mass: 390.47484
• Monoisotopic Mass: 390.1943427
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1ncccc1
• Canonical SMILES: CC(c1ccc2c(c1)CN(CCO2)Cc1ccccn1)(COc1ccccc1)O
• InChI: InChI=1S/C24H26N2O3/c1-24(27,18-29-22-8-3-2-4-9-22)20-10-11-23-19(15-20)16-26(13-14-28-23)17-21-7-5-6-12-25-21/h2-12,15,27H,13-14,16-18H2,1H3
• InChIKey: HTSTVSCWIYYREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.701826
• LogD (pH = 7.4): 3.36997
• Log P: 3.3907626
• Molar Refractivity: 112.7049 cm^3
• Polarizability: 44.274723 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -4.49
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6