N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 464841
• Molecular Formular: C23H22N4O2S
• Molecular Mass: 418.51138
• Monoisotopic Mass: 418.14634696
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cc2nc(oc2cc1)CCCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCCc1ccccc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C23H22N4O2S/c28-22(24-14-18-15-27-11-12-30-23(27)25-18)17-9-10-20-19(13-17)26-21(29-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,13,15H,4,7-8,11-12,14H2,(H,24,28)
• InChIKey: AKLBDZONWHUWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-(3-phenylpropyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.30544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9910917
• LogD (pH = 7.4): 4.032574
• Log P: 4.0331316
• Molar Refractivity: 117.4711 cm^3
• Polarizability: 45.810184 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.88
• LOG S: -7.12
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 7