N-(2-methoxybutyl)-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase ID: 780132
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)C(=O)NCC(OC)CC)Cc2c(CC1)cccc2
• Canonical SMILES: CCC(CNC(=O)C(=O)N1CCc2c(C1)cccc2)OC
• InChI: InChI=1S/C16H22N2O3/c1-3-14(21-2)10-17-15(19)16(20)18-9-8-12-6-4-5-7-13(12)11-18/h4-7,14H,3,8-11H2,1-2H3,(H,17,19)
• InChIKey: HSTXUVOYRHSAHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxybutyl)-2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxybutyl)-2-oxoacetamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(2-methoxybutyl)-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.746544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4498749
• LogD (pH = 7.4): 1.4498732
• Log P: 1.4498749
• Molar Refractivity: 80.6816 cm^3
• Polarizability: 31.126657 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.35
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5