2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 682554
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1Cc2cc(ccc2OCC1)C(CCc1ccccc1)O
• Canonical SMILES: O=C(N1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C28H26N2O5/c31-24(12-10-19-6-2-1-3-7-19)20-11-13-25-21(16-20)17-29(14-15-35-25)26(32)18-30-27(33)22-8-4-5-9-23(22)28(30)34/h1-9,11,13,16,24,31H,10,12,14-15,17-18H2
• InChIKey: GYZBUFNLPOAPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}isoindole-1,3-dione
• Synonyms: 2-{2-[7-(1-hydroxy-3-phenylpropyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.364435
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1808891
• LogD (pH = 7.4): 3.1808891
• Log P: 3.1808891
• Molar Refractivity: 131.4732 cm^3
• Polarizability: 49.746674 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.57
• LOG S: -5.69
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6