1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenylazepane

• ChemBase ID: 331865
• Molecular Formular: C25H25N3O2S
• Molecular Mass: 431.5499
• Monoisotopic Mass: 431.16674806
• SMILES: n12c(C(=O)N3CCC(c4ccccc4)CCC3)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2S/c1-30-21-11-5-9-20(15-21)22-16-28-23(17-31-25(28)26-22)24(29)27-13-6-10-19(12-14-27)18-7-3-2-4-8-18/h2-5,7-9,11,15-17,19H,6,10,12-14H2,1H3
• InChIKey: FWGRXXVPVGEDOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenylazepane
• IUPAC Traditional name: 1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-phenylazepane
• Synonyms: 6-(3-methoxyphenyl)-3-[(4-phenyl-1-azepanyl)carbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6008334
• LogD (pH = 7.4): 4.602387
• Log P: 4.6024065
• Molar Refractivity: 134.8757 cm^3
• Polarizability: 48.200138 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.94
• LOG S: -6.68
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 3