7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine

• ChemBase ID: 729098
• Molecular Formular: C16H17ClN4O
• Molecular Mass: 316.78538
• Monoisotopic Mass: 316.10908886
• SMILES: n1c(onc1C)C(Nc1nc2c(c(c1)C)ccc(c2)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1cc(C)c2c(n1)cc(cc2)Cl
• InChI: InChI=1S/C16H17ClN4O/c1-4-13(16-18-10(3)21-22-16)19-15-7-9(2)12-6-5-11(17)8-14(12)20-15/h5-8,13H,4H2,1-3H3,(H,19,20)
• InChIKey: AXXSUQUKNNMRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine
• IUPAC Traditional name: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine
• Synonyms: 7-chloro-4-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.894775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1403327
• LogD (pH = 7.4): 4.6057534
• Log P: 4.616767
• Molar Refractivity: 88.5306 cm^3
• Polarizability: 33.68949 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -4.68
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4