1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one

• ChemBase ID: 788848
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c12c(c(cc(c3nc(cnc3C)C)c2)O)OCCN(c2ncc(C(=O)C)cc2)C1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CN(CCOc2c(c1)O)c1ccc(cn1)C(=O)C)C
• InChI: InChI=1S/C22H22N4O3/c1-13-10-23-14(2)21(25-13)17-8-18-12-26(6-7-29-22(18)19(28)9-17)20-5-4-16(11-24-20)15(3)27/h4-5,8-11,28H,6-7,12H2,1-3H3
• InChIKey: ZAKMEZTYRDECKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]pyridin-3-yl}ethanone
• Synonyms: 1-{6-[7-(3,6-dimethylpyrazin-2-yl)-9-hydroxy-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]pyridin-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.407148
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8457236
• LogD (pH = 7.4): 1.9618933
• Log P: 1.967905
• Molar Refractivity: 109.7671 cm^3
• Polarizability: 42.656666 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.67
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 3