N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 730212
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(noc1COC)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: COCc1onc(n1)CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C16H20N4O3/c1-20-9-12-6-4-3-5-11(12)7-13(20)16(21)17-8-14-18-15(10-22-2)23-19-14/h3-6,13H,7-10H2,1-2H3,(H,17,21)
• InChIKey: AUAYSRBZBGIPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.381933
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.05503864
• LogD (pH = 7.4): 1.0111648
• Log P: 1.0747269
• Molar Refractivity: 86.0926 cm^3
• Polarizability: 32.48699 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.32
• LOG S: -3.09
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 5