8-chloro-2-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase ID: 439376
• Molecular Formular: C17H18ClN5O
• Molecular Mass: 343.81072
• Monoisotopic Mass: 343.1199879
• SMILES: c1(nnn(c1)CCN1CCOCC1)c1nc2c(Cl)cccc2cc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C17H18ClN5O/c18-14-3-1-2-13-4-5-15(19-17(13)14)16-12-23(21-20-16)7-6-22-8-10-24-11-9-22/h1-5,12H,6-11H2
• InChIKey: YETVHUPLAWTOQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC Traditional name: 8-chloro-2-{1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazol-4-yl}quinoline
• Synonyms: 8-chloro-2-[1-(2-morpholin-4-ylethyl)-1H-1,2,3-triazol-4-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6002979
• LogD (pH = 7.4): 2.884905
• Log P: 3.0009995
• Molar Refractivity: 103.5303 cm^3
• Polarizability: 38.187233 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -1.81
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4