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

• ChemBase ID: 352019
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C19H25N3O2/c1-14(2)12-16-13-18(24-21-16)19(23)20-9-11-22-10-5-7-15-6-3-4-8-17(15)22/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,20,23)
• InChIKey: XMNORWKGJMERKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.447988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.243041
• LogD (pH = 7.4): 3.2891684
• Log P: 3.2898245
• Molar Refractivity: 96.1488 cm^3
• Polarizability: 35.577282 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.87
• LOG S: -4.04
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6