2-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 463840
• Molecular Formular: C20H23N5O4
• Molecular Mass: 397.42772
• Monoisotopic Mass: 397.17500424
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H23N5O4/c1-28-10-8-17-22-19(29-23-17)15-6-4-9-24(12-15)18(26)13-25-20(27)16-7-3-2-5-14(16)11-21-25/h2-3,5,7,11,15H,4,6,8-10,12-13H2,1H3
• InChIKey: YRDBOUINCOEVJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-oxoethyl)phthalazin-1-one
• Synonyms: 2-(2-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}-2-oxoethyl)-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.608013
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.416638
• LogD (pH = 7.4): 1.416638
• Log P: 1.416638
• Molar Refractivity: 107.2506 cm^3
• Polarizability: 39.297062 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.36
• LOG S: -2.4
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 6