2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase ID: 439309
• Molecular Formular: C19H21N3O5
• Molecular Mass: 371.38714
• Monoisotopic Mass: 371.14812079
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C19H21N3O5/c1-12-9-13(27-20-12)10-21(2)17(23)11-22-8-7-14-15(19(22)24)5-6-16(25-3)18(14)26-4/h5-9H,10-11H2,1-4H3
• InChIKey: JBVOUIRQRJBGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,6-dimethoxy-1-oxo-1,2-dihydroisoquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC Traditional name: 2-(5,6-dimethoxy-1-oxoisoquinolin-2-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• Synonyms: 2-(5,6-dimethoxy-1-oxoisoquinolin-2(1H)-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.259928
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.49134153
• LogD (pH = 7.4): 0.49134585
• Log P: 0.4913459
• Molar Refractivity: 99.4827 cm^3
• Polarizability: 36.97199 Å^3
• Polar Surface Area: 85.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.36
• LOG S: -3.07
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6