N-benzyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 397642
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N(Cc1ccccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CCCO1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C23H24N2O3/c26-22(17-24-13-12-19-9-4-5-11-21(19)23(24)27)25(16-20-10-6-14-28-20)15-18-7-2-1-3-8-18/h1-5,7-9,11-13,20H,6,10,14-17H2
• InChIKey: KBPZYPNJOBICQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-benzyl-2-(1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: N-benzyl-2-(1-oxoisoquinolin-2(1H)-yl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -4.26
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 0
• LogD (pH = 5.5): 2.8093607
• LogD (pH = 7.4): 2.8093607
• Log P: 2.8093607
• Molar Refractivity: 108.9 cm^3
• Polarizability: 41.439754 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.221743
• H Acceptors: 3