1-{3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 479185
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: c12nc(cn1ccs2)CNCc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCc1nc2n(c1)ccs2
• InChI: InChI=1S/C20H26N4O3S/c25-18(14-23-4-7-26-8-5-23)15-27-19-3-1-2-16(10-19)11-21-12-17-13-24-6-9-28-20(24)22-17/h1-3,6,9-10,13,18,21,25H,4-5,7-8,11-12,14-15H2
• InChIKey: HKUBESPUFPJPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-{3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]phenoxy}-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(3-{[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078801
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2056904
• LogD (pH = 7.4): 0.5805787
• Log P: 1.1696824
• Molar Refractivity: 120.3701 cm^3
• Polarizability: 42.46048 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.68
• LOG S: -2.22
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 9