N-[2-(3-ethynylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-methoxybenzamide

• ChemBase ID: 332878
• Molecular Formular: C26H22N2O3
• Molecular Mass: 410.46448
• Monoisotopic Mass: 410.16304257
• SMILES: N1(C(=O)c2cc(C#C)ccc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C26H22N2O3/c1-3-18-7-6-8-20(15-18)26(30)28-14-13-19-11-12-22(16-21(19)17-28)27-25(29)23-9-4-5-10-24(23)31-2/h1,4-12,15-16H,13-14,17H2,2H3,(H,27,29)
• InChIKey: XPWMYRPIDDEPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-ethynylbenzoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-2-methoxybenzamide
• IUPAC Traditional name: N-[2-(3-ethynylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-methoxybenzamide
• Synonyms: N-[2-(3-ethynylbenzoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1206484
• LogD (pH = 7.4): 4.1206484
• Log P: 4.120649
• Molar Refractivity: 120.021 cm^3
• Polarizability: 45.246517 Å^3
• Polar Surface Area: 58.64 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: 3.99
• LOG S: -6.3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4