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

• ChemBase ID: 633223
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1(cc(c2c3c(CNCC3)ccc2)ccc1OC)C(=O)N
• Canonical SMILES: COc1ccc(cc1C(=O)N)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H18N2O2/c1-21-16-6-5-11(9-15(16)17(18)20)13-4-2-3-12-10-19-8-7-14(12)13/h2-6,9,19H,7-8,10H2,1H3,(H2,18,20)
• InChIKey: FVHXSCLDFXWXBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2515115
• LogD (pH = 7.4): -0.108410455
• Log P: 1.9116776
• Molar Refractivity: 83.2934 cm^3
• Polarizability: 32.884544 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.71
• LOG S: -2.72
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3