4-(hydroxymethyl)-5-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 822274
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(c(on1)C)CO)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: OCc1c(C)onc1C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H23N3O3/c1-12(19-18(23)17-16(11-22)13(2)24-20-17)9-21-8-7-14-5-3-4-6-15(14)10-21/h3-6,12,22H,7-11H2,1-2H3,(H,19,23)
• InChIKey: UFFWJDPVJNSHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-5-methyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-1-methylethyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.383675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62792087
• LogD (pH = 7.4): 1.035788
• Log P: 1.4297507
• Molar Refractivity: 93.4288 cm^3
• Polarizability: 34.750023 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.02
• LOG S: -2.93
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5