5-(azocane-1-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 692113
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)N1CCCCCCC1)c2)CCCn1cncc1
• Canonical SMILES: O=C1N(CCCn2cncc2)Cc2c1ccc(c2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H28N4O2/c27-21(25-11-4-2-1-3-5-12-25)18-7-8-20-19(15-18)16-26(22(20)28)13-6-10-24-14-9-23-17-24/h7-9,14-15,17H,1-6,10-13,16H2
• InChIKey: ONHXMKAIHBWCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-2-[3-(1H-imidazol-1-yl)propyl]-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-2-[3-(imidazol-1-yl)propyl]-3H-isoindol-1-one
• Synonyms: 5-(azocan-1-ylcarbonyl)-2-[3-(1H-imidazol-1-yl)propyl]isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.839031
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4940119
• LogD (pH = 7.4): 1.9581828
• Log P: 2.026848
• Molar Refractivity: 110.5061 cm^3
• Polarizability: 41.198288 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.06
• LOG S: -2.88
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5