4-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)butanamide

• ChemBase ID: 735413
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: c1(=O)c2c(ccn1CCCC(=O)N)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CCCC(=O)N
• InChI: InChI=1S/C15H18N2O4/c1-20-12-6-5-11-10(14(12)21-2)7-9-17(15(11)19)8-3-4-13(16)18/h5-7,9H,3-4,8H2,1-2H3,(H2,16,18)
• InChIKey: GLCUWNLASXXPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)butanamide
• IUPAC Traditional name: 4-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)butanamide
• Synonyms: 4-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)butanamide

CALCULATED PROPERTIES

JChem

• Polarizability: 29.595919 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.499983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42927787
• LogD (pH = 7.4): 0.4292779
• Log P: 0.4292779
• Molar Refractivity: 78.6201 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.18