2-methoxy-N-[2-(1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 457021
• Molecular Formular: C21H19N3O4
• Molecular Mass: 377.39326
• Monoisotopic Mass: 377.1375561
• SMILES: N1(C(=O)c2ocnc2)Cc2c(CC1)ccc(NC(=O)c1c(OC)cccc1)c2
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1cnco1
• InChI: InChI=1S/C21H19N3O4/c1-27-18-5-3-2-4-17(18)20(25)23-16-7-6-14-8-9-24(12-15(14)10-16)21(26)19-11-22-13-28-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,23,25)
• InChIKey: CZAWOUDCGVAUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[2-(1,3-oxazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[2-(1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-methoxy-N-[2-(1,3-oxazol-5-ylcarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8317057
• LogD (pH = 7.4): 1.8317053
• Log P: 1.8317059
• Molar Refractivity: 105.4356 cm^3
• Polarizability: 38.688435 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.26
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 4