N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 385222
• Molecular Formular: C22H22N4O3S
• Molecular Mass: 422.50008
• Monoisotopic Mass: 422.14126158
• SMILES: c12n(cc(n1)CNC(=O)c1noc(c1)COc1cc3c(cc1)CCCC3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1noc(c1)COc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H22N4O3S/c1-14-11-26-12-17(24-22(26)30-14)10-23-21(27)20-9-19(29-25-20)13-28-18-7-6-15-4-2-3-5-16(15)8-18/h6-9,11-12H,2-5,10,13H2,1H3,(H,23,27)
• InChIKey: UGMSUMCBHBVIQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.996761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9854074
• LogD (pH = 7.4): 4.008513
• Log P: 4.008826
• Molar Refractivity: 126.1397 cm^3
• Polarizability: 42.632977 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.2
• LOG S: -7.03
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 6