1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase ID: 837739
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: C(=O)(C(=O)N1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1)c1occc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)C(=O)C(=O)c1ccco1)C
• InChI: InChI=1S/C21H19N3O5/c1-12-10-22-13(2)18(23-12)14-8-15-11-24(5-7-29-20(15)16(25)9-14)21(27)19(26)17-4-3-6-28-17/h3-4,6,8-10,25H,5,7,11H2,1-2H3
• InChIKey: CTWBBYUZPITRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(furan-2-yl)ethane-1,2-dione
• Synonyms: 2-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-1-(2-furyl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.406968
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1432422
• LogD (pH = 7.4): 1.1391037
• Log P: 1.1433264
• Molar Refractivity: 102.9833 cm^3
• Polarizability: 40.516853 Å^3
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.12
• LOG S: -3.48
• Polar Surface Area: 105.76 Å^2
• Rotatable Bonds: 3