N-(1-methoxybutan-2-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 597091
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(C(=O)NC(COC)CC)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COCC(NC(=O)c1c[nH]c(=O)c2c1cccc2)CC
• InChI: InChI=1S/C15H18N2O3/c1-3-10(9-20-2)17-15(19)13-8-16-14(18)12-7-5-4-6-11(12)13/h4-8,10H,3,9H2,1-2H3,(H,16,18)(H,17,19)
• InChIKey: ZIYVRTYUZDMTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxybutan-2-yl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(1-methoxybutan-2-yl)-1-oxo-2H-isoquinoline-4-carboxamide
• Synonyms: N-[1-(methoxymethyl)propyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.588181
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1241715
• LogD (pH = 7.4): 1.1241473
• Log P: 1.1241723
• Molar Refractivity: 76.1402 cm^3
• Polarizability: 28.8996 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -1.92
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5