7-(3,6-dimethylpyrazin-2-yl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 703270
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1CC)CN1Cc2c(c(cc(c3nc(cnc3C)C)c2)O)OCC1
• Canonical SMILES: CCc1onc(n1)CN1CCOc2c(C1)cc(cc2O)c1nc(C)cnc1C
• InChI: InChI=1S/C20H23N5O3/c1-4-18-23-17(24-28-18)11-25-5-6-27-20-15(10-25)7-14(8-16(20)26)19-13(3)21-9-12(2)22-19/h7-9,26H,4-6,10-11H2,1-3H3
• InChIKey: GJNZHLUTECAORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,6-dimethylpyrazin-2-yl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 7-(3,6-dimethylpyrazin-2-yl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 7-(3,6-dimethylpyrazin-2-yl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.408375
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.068727
• LogD (pH = 7.4): 2.1030073
• Log P: 2.1077425
• Molar Refractivity: 104.5162 cm^3
• Polarizability: 40.76422 Å^3
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.6
• LOG S: -2.34
• Polar Surface Area: 97.4 Å^2
• Rotatable Bonds: 4