5-propyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 652152
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(noc(c1)CCC)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H25N3O2/c1-2-7-16-14-17(21-24-16)19(23)20-11-6-13-22-12-5-9-15-8-3-4-10-18(15)22/h3-4,8,10,14H,2,5-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: BFFXHXIFXGBGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-propyl-1,2-oxazole-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-5-propyl-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.415515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1274903
• LogD (pH = 7.4): 3.41359
• Log P: 3.418792
• Molar Refractivity: 96.6714 cm^3
• Polarizability: 35.579784 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.2
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7