1-{4-[(2E)-4-methylpent-2-en-1-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

• ChemBase ID: 365177
• Molecular Formular: C23H29NO2
• Molecular Mass: 351.48186
• Monoisotopic Mass: 351.21982917
• SMILES: c12cc(C(Cc3ccccc3)O)ccc1OCCN(C2)C/C=C/C(C)C
• Canonical SMILES: CC(/C=C/CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O)C
• InChI: InChI=1S/C23H29NO2/c1-18(2)7-6-12-24-13-14-26-23-11-10-20(16-21(23)17-24)22(25)15-19-8-4-3-5-9-19/h3-11,16,18,22,25H,12-15,17H2,1-2H3/b7-6+
• InChIKey: NRHDIFUGPWPTMO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.356652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.911269
• LogD (pH = 7.4): 4.4722023
• Log P: 4.7404704
• Molar Refractivity: 108.9344 cm^3
• Polarizability: 41.987442 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -4.78
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5