N-benzyl-N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 585683
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-26(15-18-8-4-3-5-9-18)23(27)22-14-21(28-24-22)17-25-13-12-19-10-6-7-11-20(19)16-25/h3-11,14H,2,12-13,15-17H2,1H3
• InChIKey: AVGKFKOVSFSOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-ethyl-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-benzyl-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-ethyl-1,2-oxazole-3-carboxamide
• Synonyms: N-benzyl-5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-ethylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4475362
• LogD (pH = 7.4): 3.6390464
• Log P: 3.7286747
• Molar Refractivity: 111.7034 cm^3
• Polarizability: 41.944347 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.54
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6