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

• ChemBase ID: 865144
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N1Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(C)c2c(c1=O)cccc2)c1cccc(n1)OC
• InChI: InChI=1S/C27H26N4O5/c1-17-20-7-4-5-8-21(20)27(33)31(29-17)16-25(32)30-11-12-36-26-19(15-30)13-18(14-23(26)34-2)22-9-6-10-24(28-22)35-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: QWUMGUUPEDFTQG-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-methyl-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-methylphthalazin-1-one
• Synonyms: 2-{2-[9-methoxy-7-(6-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]-2-oxoethyl}-4-methyl-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545785
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6665945
• LogD (pH = 7.4): 2.6668944
• Log P: 2.6668983
• Molar Refractivity: 133.5472 cm^3
• Polarizability: 51.87519 Å^3
• Polar Surface Area: 93.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.8
• LOG S: -5.38
• Polar Surface Area: 95.78 Å^2
• Rotatable Bonds: 3