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

• ChemBase ID: 369137
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cc(c(cc1)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(CNCc2cn3c(n2)sc(n3)C)ccc1OCC=C(C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)7-8-25-17-6-5-15(9-18(17)24-4)10-20-11-16-12-23-19(21-16)26-14(3)22-23/h5-7,9,12,20H,8,10-11H2,1-4H3
• InChIKey: OVEFLDAKGMZOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2271339
• LogD (pH = 7.4): 2.8934886
• Log P: 3.3159592
• Molar Refractivity: 125.4328 cm^3
• Polarizability: 39.81852 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.11
• LOG S: -3.56
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 8