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

• ChemBase ID: 353122
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12cc(C(COc3ccccc3)(O)C)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(COc1ccccc1)(O)C
• InChI: InChI=1S/C25H29NO5/c1-25(27,18-30-21-6-4-3-5-7-21)20-8-11-24-19(14-20)15-26(12-13-29-24)16-22-9-10-23(31-22)17-28-2/h3-11,14,27H,12-13,15-18H2,1-2H3
• InChIKey: SEGUMKPTOHNSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.521014
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.100431
• LogD (pH = 7.4): 3.2930782
• Log P: 3.3829875
• Molar Refractivity: 119.2195 cm^3
• Polarizability: 46.39867 Å^3
• Polar Surface Area: 64.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.7
• LOG S: -4.71
• Polar Surface Area: 64.3 Å^2
• Rotatable Bonds: 7