N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide

• ChemBase ID: 511865
• Molecular Formular: C17H13ClN2O
• Molecular Mass: 296.75092
• Monoisotopic Mass: 296.07164073
• SMILES: c1(c2c3c(cncc3)ccc2)c(NC(=O)C)ccc(c1)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1c1cccc2c1ccnc2)Cl
• InChI: InChI=1S/C17H13ClN2O/c1-11(21)20-17-6-5-13(18)9-16(17)15-4-2-3-12-10-19-8-7-14(12)15/h2-10H,1H3,(H,20,21)
• InChIKey: MKCCFMUDLSJBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide
• Synonyms: N-(4-chloro-2-isoquinolin-5-ylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.599098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1494133
• LogD (pH = 7.4): 3.2328262
• Log P: 3.2340305
• Molar Refractivity: 85.1553 cm^3
• Polarizability: 34.680622 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.64
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2