1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione

• ChemBase ID: 458327
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(C(=O)CC(C(=O)C)C)C1
• Canonical SMILES: CC(=O)C(CC(=O)N1CCOc2c(C1)cc(cc2O)c1cccnc1)C
• InChI: InChI=1S/C20H22N2O4/c1-13(14(2)23)8-19(25)22-6-7-26-20-17(12-22)9-16(10-18(20)24)15-4-3-5-21-11-15/h3-5,9-11,13,24H,6-8,12H2,1-2H3
• InChIKey: OVGRRDVXYNFSGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[9-hydroxy-7-(pyridin-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• IUPAC Traditional name: 1-[9-hydroxy-7-(pyridin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-methylpentane-1,4-dione
• Synonyms: 5-(9-hydroxy-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-3-methyl-5-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.601313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.576398
• LogD (pH = 7.4): 1.6322837
• Log P: 1.6358029
• Molar Refractivity: 97.3452 cm^3
• Polarizability: 38.775795 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -2.56
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4