2-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one

• ChemBase ID: 695453
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1CCCC1)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-19(15-24-20(26)18-9-4-1-6-16(18)14-21-24)23-11-5-10-22(12-13-23)17-7-2-3-8-17/h1,4,6,9,14,17H,2-3,5,7-8,10-13,15H2
• InChIKey: ZWKYLANKKVLCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]phthalazin-1-one
• Synonyms: 2-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-1(2H)-phthalazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602379
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6160821
• LogD (pH = 7.4): -0.03112865
• Log P: 1.593739
• Molar Refractivity: 102.1031 cm^3
• Polarizability: 38.36771 Å^3
• Polar Surface Area: 56.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3