N-[1-(hydroxymethyl)cyclopentyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 749554
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(noc(c1)CN1Cc2c(CC1)cccc2)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O3/c24-14-20(8-3-4-9-20)21-19(25)18-11-17(26-22-18)13-23-10-7-15-5-1-2-6-16(15)12-23/h1-2,5-6,11,24H,3-4,7-10,12-14H2,(H,21,25)
• InChIKey: OYULJXVENQZEBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cyclopentyl]-5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[1-(hydroxymethyl)cyclopentyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-[1-(hydroxymethyl)cyclopentyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.43486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73020136
• LogD (pH = 7.4): 1.9223064
• Log P: 2.012086
• Molar Refractivity: 100.0406 cm^3
• Polarizability: 37.78006 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: 0.51
• LOG S: -2.23
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5