N,N-dimethyl-5-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide

• ChemBase ID: 319745
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(c2CN(C(=O)Cn3c(=O)c4c(cc3)cccc4)CCc2on1)C(=O)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(=O)N(C)C)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-22(2)20(27)18-15-11-23(10-8-16(15)28-21-18)17(25)12-24-9-7-13-5-3-4-6-14(13)19(24)26/h3-7,9H,8,10-12H2,1-2H3
• InChIKey: CALIVUKEAXTQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-[2-(1-oxo-1,2-dihydroisoquinolin-2-yl)acetyl]-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• IUPAC Traditional name: N,N-dimethyl-5-[2-(1-oxoisoquinolin-2-yl)acetyl]-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-3-carboxamide
• Synonyms: N,N-dimethyl-5-[(1-oxoisoquinolin-2(1H)-yl)acetyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.24187
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17034805
• LogD (pH = 7.4): 0.17034805
• Log P: 0.17034805
• Molar Refractivity: 103.8846 cm^3
• Polarizability: 37.806187 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.73
• LOG S: -2.66
• Polar Surface Area: 88.65 Å^2
• Rotatable Bonds: 3