1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 783901
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)c1nc(no1)C1COCC1
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H19N3O3/c1-19-13-5-3-2-4-10(13)8-12(16(19)20)15-17-14(18-22-15)11-6-7-21-9-11/h8,11H,2-7,9H2,1H3
• InChIKey: CGFCXHSHAPYUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 1-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinolin-2-one
• Synonyms: 1-methyl-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-5,6,7,8-tetrahydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8161646
• LogD (pH = 7.4): 1.8161646
• Log P: 1.8161646
• Molar Refractivity: 83.5314 cm^3
• Polarizability: 30.494236 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.03
• LOG S: -2.28
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2