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

• ChemBase ID: 859636
• Molecular Formular: C33H26N4O4S
• Molecular Mass: 574.64894
• Monoisotopic Mass: 574.16747633
• SMILES: n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)N1Cc2c(c(cc(c3nc4c(s3)cccc4)c2)OC)OCC1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2)c1nc2c(s1)cccc2
• InChI: InChI=1S/C33H26N4O4S/c1-40-27-18-22(32-34-26-13-7-8-14-28(26)42-32)17-23-19-36(15-16-41-31(23)27)29(38)20-37-33(39)25-12-6-5-11-24(25)30(35-37)21-9-3-2-4-10-21/h2-14,17-18H,15-16,19-20H2,1H3
• InChIKey: IUYIVJSWYNMGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-{2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-oxoethyl}-4-phenylphthalazin-1-one
• Synonyms: 2-{2-[7-(1,3-benzothiazol-2-yl)-9-methoxy-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: 6
• H Donor: 0
• LogD (pH = 5.5): 5.4812655
• LogD (pH = 7.4): 5.4814086
• Log P: 5.4814105
• Molar Refractivity: 170.5082 cm^3
• Polarizability: 62.607037 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.41
• LOG S: -7.69
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4