(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase ID: 762136
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c12n(nc(s1)C)cc(n2)CCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C18H22N4OS/c1-13(2)12-23-17-6-4-5-15(9-17)10-19-8-7-16-11-22-18(20-16)24-14(3)21-22/h4-6,9,11,19H,1,7-8,10,12H2,2-3H3
• InChIKey: FJCJKKQUKXEIEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC Traditional name: (2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• Synonyms: 2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17939258
• LogD (pH = 7.4): 1.406406
• Log P: 3.3240082
• Molar Refractivity: 117.9955 cm^3
• Polarizability: 37.21813 Å^3
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.78
• LOG S: -3.92
• Polar Surface Area: 51.45 Å^2
• Rotatable Bonds: 8