2-(1,3-benzoxazol-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase ID: 667235
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(nc2c(o1)cccc2)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cc1nc2c(o1)cccc2)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c24-19(14-20-22-16-8-2-4-10-18(16)25-20)21-11-13-23-12-5-7-15-6-1-3-9-17(15)23/h1-4,6,8-10H,5,7,11-14H2,(H,21,24)
• InChIKey: NRPZCXLUHGLSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]acetamide
• Synonyms: 2-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.099229
• LogD (pH = 7.4): 3.1454911
• Log P: 3.1461139
• Molar Refractivity: 96.655 cm^3
• Polarizability: 37.85724 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.53
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 5