2-ethoxy-6-[(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol

• ChemBase ID: 570069
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: N1(Cc2c(c(OCC)ccc2)O)Cc2c(OC(C1)C)cccc2
• Canonical SMILES: CCOc1cccc(c1O)CN1CC(C)Oc2c(C1)cccc2
• InChI: InChI=1S/C19H23NO3/c1-3-22-18-10-6-8-16(19(18)21)13-20-11-14(2)23-17-9-5-4-7-15(17)12-20/h4-10,14,21H,3,11-13H2,1-2H3
• InChIKey: HLZDTVZEPZNWER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-6-[(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)methyl]phenol
• IUPAC Traditional name: 2-ethoxy-6-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
• Synonyms: 2-ethoxy-6-[(2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.280214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.969482
• LogD (pH = 7.4): 2.7287805
• Log P: 3.3079295
• Molar Refractivity: 91.319 cm^3
• Polarizability: 35.565315 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -2.91
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 2