N-methyl-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]cyclohexane-1-carboxamide

• ChemBase ID: 687442
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C1(=O)NC(CC(=O)NC2(C(=O)NC)CCCCC2)c2c1cccc2
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-19-17(24)18(9-5-2-6-10-18)21-15(22)11-14-12-7-3-4-8-13(12)16(23)20-14/h3-4,7-8,14H,2,5-6,9-11H2,1H3,(H,19,24)(H,20,23)(H,21,22)
• InChIKey: REUWZMYGIXJNBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]cyclohexane-1-carboxamide
• IUPAC Traditional name: N-methyl-1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamido]cyclohexane-1-carboxamide
• Synonyms: N-methyl-1-{[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326393
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.91242033
• LogD (pH = 7.4): 0.9124159
• Log P: 0.9124205
• Molar Refractivity: 89.6183 cm^3
• Polarizability: 34.39798 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.52
• LOG S: -2.47
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 4