N-[2-(dimethyl-1,2-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase ID: 717182
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2ncccc2)c3)c(onc1C)C
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H20N4O3/c1-13-19(14(2)28-24-13)21(27)25-10-8-15-6-7-17(11-16(15)12-25)23-20(26)18-5-3-4-9-22-18/h3-7,9,11H,8,10,12H2,1-2H3,(H,23,26)
• InChIKey: SFBALBVGDULNNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,2-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• Synonyms: N-{2-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.674949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9911261
• LogD (pH = 7.4): 1.9911371
• Log P: 1.9911394
• Molar Refractivity: 107.0398 cm^3
• Polarizability: 38.80168 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -2.31
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3