2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide

• ChemBase ID: 614018
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(Cc2c(OC(C1)C)cc(cc2)OC)CC(=O)NCCc1nccnc1
• Canonical SMILES: COc1ccc2c(c1)OC(C)CN(C2)CC(=O)NCCc1cnccn1
• InChI: InChI=1S/C19H24N4O3/c1-14-11-23(12-15-3-4-17(25-2)9-18(15)26-14)13-19(24)22-6-5-16-10-20-7-8-21-16/h3-4,7-10,14H,5-6,11-13H2,1-2H3,(H,22,24)
• InChIKey: ORFYYDKSGKXSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-methoxy-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(8-methoxy-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-[2-(pyrazin-2-yl)ethyl]acetamide
• Synonyms: 2-(8-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-[2-(2-pyrazinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.717435
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.46456808
• LogD (pH = 7.4): 0.31768382
• Log P: 0.34667978
• Molar Refractivity: 97.2564 cm^3
• Polarizability: 38.065273 Å^3
• Polar Surface Area: 76.58 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: 1.41
• LOG S: -2.24
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 5