2-ethoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide

• ChemBase ID: 692388
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ccc1OCC)C(=O)N
• Canonical SMILES: CCOc1ccc(cc1C(=O)N)c1cccc2c1CCNC2
• InChI: InChI=1S/C18H20N2O2/c1-2-22-17-7-6-12(10-16(17)18(19)21)14-5-3-4-13-11-20-9-8-15(13)14/h3-7,10,20H,2,8-9,11H2,1H3,(H2,19,21)
• InChIKey: PVVAEXNHXVCTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
• IUPAC Traditional name: 2-ethoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
• Synonyms: 2-ethoxy-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.704384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8946944
• LogD (pH = 7.4): 0.24844848
• Log P: 2.2684855
• Molar Refractivity: 88.042 cm^3
• Polarizability: 34.73031 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.28
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4