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

• ChemBase ID: 674427
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1C(=O)c2c(CC1C(=O)N(Cc1cnccc1)CCOC)cccc2
• Canonical SMILES: COCCN(C(=O)C1NC(=O)c2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-25-10-9-22(13-14-5-4-8-20-12-14)19(24)17-11-15-6-2-3-7-16(15)18(23)21-17/h2-8,12,17H,9-11,13H2,1H3,(H,21,23)
• InChIKey: KLFCDZAIVQPFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.792642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80535257
• LogD (pH = 7.4): 0.87661535
• Log P: 0.877625
• Molar Refractivity: 94.2874 cm^3
• Polarizability: 35.922215 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.2
• LOG S: -1.86
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6