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

• ChemBase ID: 640746
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: N1(Cc2c(OC(C1)CCCC)cccc2)Cc1cc(OCCO)ccc1
• Canonical SMILES: CCCCC1CN(Cc2cccc(c2)OCCO)Cc2c(O1)cccc2
• InChI: InChI=1S/C22H29NO3/c1-2-3-9-21-17-23(16-19-8-4-5-11-22(19)26-21)15-18-7-6-10-20(14-18)25-13-12-24/h4-8,10-11,14,21,24H,2-3,9,12-13,15-17H2,1H3
• InChIKey: UEAFCBXEYJTJOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8866122
• LogD (pH = 7.4): 3.642197
• Log P: 4.290381
• Molar Refractivity: 104.6078 cm^3
• Polarizability: 41.111835 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -3.79
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6