N-[(2-ethoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 685601
• Molecular Formular: C20H24N2O2
• Molecular Mass: 324.41676
• Monoisotopic Mass: 324.18377802
• SMILES: N1(C(C(=O)NCc2c(OCC)cccc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CCOc1ccccc1CNC(=O)C1Cc2ccccc2CN1C
• InChI: InChI=1S/C20H24N2O2/c1-3-24-19-11-7-6-9-16(19)13-21-20(23)18-12-15-8-4-5-10-17(15)14-22(18)2/h4-11,18H,3,12-14H2,1-2H3,(H,21,23)
• InChIKey: PZYZFFNCOOHDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxyphenyl)methyl]-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-[(2-ethoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-(2-ethoxybenzyl)-2-methyl-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.307504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5469518
• LogD (pH = 7.4): 2.859267
• Log P: 2.984814
• Molar Refractivity: 96.2835 cm^3
• Polarizability: 37.340153 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.05
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5