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

• ChemBase ID: 484960
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c12cc(C(Cc3ccccc3)O)ccc2OCCN(C1)Cc1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
• InChI: InChI=1S/C24H27NO4/c1-27-17-22-9-8-21(29-22)16-25-11-12-28-24-10-7-19(14-20(24)15-25)23(26)13-18-5-3-2-4-6-18/h2-10,14,23,26H,11-13,15-17H2,1H3
• InChIKey: DBKFGQCHKYNZTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -4.24
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 113.3967 cm^3
• Polarizability: 43.802624 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.356651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1497033
• LogD (pH = 7.4): 3.37351
• Log P: 3.4714956