5,6-dimethoxy-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 618597
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: n1c(noc1Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC)C(C)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H19N3O4/c1-10(2)16-18-14(24-19-16)9-20-8-7-11-12(17(20)21)5-6-13(22-3)15(11)23-4/h5-8,10H,9H2,1-4H3
• InChIKey: SKLQLPAIDXJTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 2-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7551904
• LogD (pH = 7.4): 2.7551904
• Log P: 2.7551904
• Molar Refractivity: 89.6404 cm^3
• Polarizability: 33.03004 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.56
• LOG S: -3.79
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5