2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase ID: 535699
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n1(nnnc1C)CC(=O)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1nnnc1C)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C15H20N6O/c1-12-17-18-19-21(12)11-15(22)16-8-10-20-9-4-6-13-5-2-3-7-14(13)20/h2-3,5,7H,4,6,8-11H2,1H3,(H,16,22)
• InChIKey: PUTAFDZZUYNOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• Synonyms: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-2-(5-methyl-1H-tetrazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.202113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.71783674
• LogD (pH = 7.4): 0.76409227
• Log P: 0.7647151
• Molar Refractivity: 97.207 cm^3
• Polarizability: 31.20637 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -1.81
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5