4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine

• ChemBase ID: 757731
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: n12c(nnc1C(CN1CCOCC1)(C)C)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)n1c(cc2C)nnc1C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C19H23ClN4O/c1-13-10-17-21-22-18(19(2,3)12-23-6-8-25-9-7-23)24(17)16-11-14(20)4-5-15(13)16/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: CBYQGSIBEJURFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine
• IUPAC Traditional name: 4-(2-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpropyl)morpholine
• Synonyms: 8-chloro-1-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-5-methyl[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6401093
• LogD (pH = 7.4): 2.9447176
• Log P: 3.0675178
• Molar Refractivity: 103.0454 cm^3
• Polarizability: 39.67394 Å^3
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.69
• Polar Surface Area: 42.66 Å^2
• Rotatable Bonds: 3