4-[(2E)-2-methylbut-2-en-1-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 592166
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c12c(c(cc(c1)c1cnccc1)O)OCCN(C2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCOc2c(C1)cc(cc2O)c1cccnc1)\C
• InChI: InChI=1S/C19H22N2O2/c1-3-14(2)12-21-7-8-23-19-17(13-21)9-16(10-18(19)22)15-5-4-6-20-11-15/h3-6,9-11,22H,7-8,12-13H2,1-2H3/b14-3+
• InChIKey: TXVCNBBOXZPLIY-LZWSPWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-2-methylbut-2-en-1-yl]-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2E)-2-methylbut-2-en-1-yl]-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(2E)-2-methyl-2-buten-1-yl]-7-(3-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.606034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2076628
• LogD (pH = 7.4): 2.8013878
• Log P: 3.07268
• Molar Refractivity: 93.1733 cm^3
• Polarizability: 36.988453 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -3.22
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3