2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 829041
• Molecular Formular: C32H28N4O5
• Molecular Mass: 548.58852
• Monoisotopic Mass: 548.20597002
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C32H28N4O5/c1-39-27-18-22(26-13-8-14-28(33-26)40-2)17-23-19-35(15-16-41-31(23)27)29(37)20-36-32(38)25-12-7-6-11-24(25)30(34-36)21-9-4-3-5-10-21/h3-14,17-18H,15-16,19-20H2,1-2H3
• InChIKey: FLZVWHMKYLFWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• Synonyms: 2-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-phenyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.54529
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.5683002
• LogD (pH = 7.4): 4.5685997
• Log P: 4.5686035
• Molar Refractivity: 153.7199 cm^3
• Polarizability: 59.608646 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.4
• LOG S: -6.73
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 4