N-ethyl-N-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 571054
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)CN1CCc2c(C1)cccc2)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c1-2-26(13-17-7-10-23-11-8-17)22(27)20-16-28-21(24-20)15-25-12-9-18-5-3-4-6-19(18)14-25/h3-8,10-11,16H,2,9,12-15H2,1H3
• InChIKey: FHLBGMQMWJFECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(pyridin-4-ylmethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-ethyl-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5012906
• LogD (pH = 7.4): 2.222346
• Log P: 2.2415135
• Molar Refractivity: 108.2634 cm^3
• Polarizability: 41.03824 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.98
• LOG S: -1.48
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6