N-ethyl-1-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 347325
• Molecular Formular: C18H19N3O2
• Molecular Mass: 309.36236
• Monoisotopic Mass: 309.14772686
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1ccncc1)CC)cccc2
• Canonical SMILES: CCN(C(=O)C1NC(=O)c2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C18H19N3O2/c1-2-21(12-13-7-9-19-10-8-13)18(23)16-11-14-5-3-4-6-15(14)17(22)20-16/h3-10,16H,2,11-12H2,1H3,(H,20,22)
• InChIKey: JWIBHSSEIFKQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1718048
• LogD (pH = 7.4): 1.2797889
• Log P: 1.2814084
• Molar Refractivity: 87.9925 cm^3
• Polarizability: 33.37865 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.42
• LOG S: -0.52
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4