5,8-dimethyl-2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase ID: 454417
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(nnc(o1)C)C(NCc1nc2c(c(c1)O)c(ccc2C)C)C
• Canonical SMILES: Cc1nnc(o1)C(NCc1cc(O)c2c(n1)c(C)ccc2C)C
• InChI: InChI=1S/C17H20N4O2/c1-9-5-6-10(2)16-15(9)14(22)7-13(19-16)8-18-11(3)17-21-20-12(4)23-17/h5-7,11,18H,8H2,1-4H3,(H,19,22)
• InChIKey: XQVRECVSJCTPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-({[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]amino}methyl)quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.355359
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7330012
• LogD (pH = 7.4): 1.96051
• Log P: 1.9649069
• Molar Refractivity: 88.5682 cm^3
• Polarizability: 34.58202 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.88
• LOG S: -2.93
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 4