3-{2-oxo-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 573686
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C1(=O)NC(CC(=O)N2CCN(c3ccncc3)CCC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H22N4O2/c25-19(14-18-16-4-1-2-5-17(16)20(26)22-18)24-11-3-10-23(12-13-24)15-6-8-21-9-7-15/h1-2,4-9,18H,3,10-14H2,(H,22,26)
• InChIKey: KLVMYCDXELLNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]ethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-[2-oxo-2-(4-pyridin-4-yl-1,4-diazepan-1-yl)ethyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18850128
• LogD (pH = 7.4): -0.043203417
• Log P: 0.7944892
• Molar Refractivity: 99.9146 cm^3
• Polarizability: 37.474873 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.02
• LOG S: -2.63
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 3