5-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase ID: 861329
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-22(19-20(16-7-8-16)28-14-25-19)24-12-17-6-3-10-23-21(17)26-11-9-15-4-1-2-5-18(15)13-26/h1-6,10,14,16H,7-9,11-13H2,(H,24,27)
• InChIKey: DZMCUMCSLKLAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• Synonyms: 5-cyclopropyl-N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3101408
• LogD (pH = 7.4): 2.9505613
• Log P: 2.9722981
• Molar Refractivity: 107.8336 cm^3
• Polarizability: 39.854668 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.94
• LOG S: -5.84
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5