2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 673828
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(C(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-2-18-13-19(22-27-18)21(26)23-10-8-16(9-11-23)20(25)24-12-7-15-5-3-4-6-17(15)14-24/h3-6,13,16H,2,7-12,14H2,1H3
• InChIKey: FESPOBIQSILYRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-({1-[(5-ethylisoxazol-3-yl)carbonyl]piperidin-4-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.221599
• LogD (pH = 7.4): 2.2215996
• Log P: 2.2215996
• Molar Refractivity: 103.5932 cm^3
• Polarizability: 38.69165 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.18
• LOG S: -2.89
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3