2-methoxy-3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline

• ChemBase ID: 739742
• Molecular Formular: C18H18N4OS
• Molecular Mass: 338.42672
• Monoisotopic Mass: 338.12013222
• SMILES: c1(c(nc2c(c1)cccc2)OC)c1nnc(N2CCSCC2)cc1
• Canonical SMILES: COc1nc2ccccc2cc1c1ccc(nn1)N1CCSCC1
• InChI: InChI=1S/C18H18N4OS/c1-23-18-14(12-13-4-2-3-5-15(13)19-18)16-6-7-17(21-20-16)22-8-10-24-11-9-22/h2-7,12H,8-11H2,1H3
• InChIKey: UVQVMELCSDXMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline
• IUPAC Traditional name: 2-methoxy-3-[6-(thiomorpholin-4-yl)pyridazin-3-yl]quinoline
• Synonyms: 2-methoxy-3-(6-thiomorpholin-4-ylpyridazin-3-yl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4650955
• LogD (pH = 7.4): 3.4669564
• Log P: 3.4669802
• Molar Refractivity: 99.3288 cm^3
• Polarizability: 39.51653 Å^3
• Polar Surface Area: 51.14 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: 1.86
• LOG S: -3.26
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3