2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 359211
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N2O2/c26-22(17-25-16-13-20-9-4-5-11-21(20)23(25)27)24-14-6-10-19(12-15-24)18-7-2-1-3-8-18/h1-5,7-9,11,13,16,19H,6,10,12,14-15,17H2
• InChIKey: IWTPOTLOPFPGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]isoquinolin-1-one
• Synonyms: 2-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]isoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.3820565
• Log P: 3.3820565
• Molar Refractivity: 107.4193 cm^3
• Polarizability: 40.75621 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.294321
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3820565

供应商提供(Chembridge)

• Log P: 4.32
• LOG S: -5.52
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0