7-[(1E)-pent-1-en-1-yl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 624926
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(=O)c2c(cc[nH]1)ccc(c2)/C=C/CCC
• Canonical SMILES: CCC/C=C/c1ccc2c(c1)c(=O)[nH]cc2
• InChI: InChI=1S/C14H15NO/c1-2-3-4-5-11-6-7-12-8-9-15-14(16)13(12)10-11/h4-10H,2-3H2,1H3,(H,15,16)/b5-4+
• InChIKey: NCIRERBGZQKAIN-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(1E)-pent-1-en-1-yl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 7-[(1E)-pent-1-en-1-yl]-2H-isoquinolin-1-one
• Synonyms: 7-[(1E)-pent-1-en-1-yl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765289
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.336704
• LogD (pH = 7.4): 3.3367023
• Log P: 3.336704
• Molar Refractivity: 67.9976 cm^3
• Polarizability: 25.00111 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.2
• LOG S: -3.49
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3