2-{3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol

• ChemBase ID: 533662
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: N1(Cc2c(OC(C1)CC)ccc(c2)OC)Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CC(CC)Oc2c(C1)cc(OC)cc2
• InChI: InChI=1S/C21H27NO4/c1-3-18-15-22(13-16-5-4-6-20(11-16)25-10-9-23)14-17-12-19(24-2)7-8-21(17)26-18/h4-8,11-12,18,23H,3,9-10,13-15H2,1-2H3
• InChIKey: NHELQLRNUGLOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-ethyl-7-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethan-1-ol
• IUPAC Traditional name: 2-{3-[(2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenoxy}ethanol
• Synonyms: 2-{3-[(2-ethyl-7-methoxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenoxy}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1859677
• LogD (pH = 7.4): 2.8496556
• Log P: 3.2435725
• Molar Refractivity: 101.869 cm^3
• Polarizability: 39.932785 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: 3.91
• LOG S: -2.85
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5