2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

• ChemBase ID: 384939
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)Cc2cc(C(c3ncccc3)O)ccc2OCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCOc2c(C1)cc(cc2)C(c1ccccn1)O
• InChI: InChI=1S/C25H26N2O5/c1-30-22-8-6-17(13-23(22)31-2)14-24(28)27-11-12-32-21-9-7-18(15-19(21)16-27)25(29)20-5-3-4-10-26-20/h3-10,13,15,25,29H,11-12,14,16H2,1-2H3
• InChIKey: BPUBRUKNQMJING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1-{7-[hydroxy(pyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
• Synonyms: {4-[(3,4-dimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}(2-pyridinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.058419
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.342721
• LogD (pH = 7.4): 2.3639383
• Log P: 2.364217
• Molar Refractivity: 119.5091 cm^3
• Polarizability: 46.466114 Å^3
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.55
• LOG S: -4.24
• Polar Surface Area: 81.12 Å^2
• Rotatable Bonds: 4