2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 550246
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C1(C(=O)N(Cc2nocc2)C)N(Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)N(Cc1ccon1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20-11-14-7-5-4-6-13(14)10-16(20)17(21)19(2)12-15-8-9-22-18-15/h4-9,16H,3,10-12H2,1-2H3
• InChIKey: DWMQDTXLRSHMIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-(isoxazol-3-ylmethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20372464
• LogD (pH = 7.4): 1.6347371
• Log P: 1.8121786
• Molar Refractivity: 85.6368 cm^3
• Polarizability: 32.634834 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.36
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 4