4-phenyl-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepane

• ChemBase ID: 564384
• Molecular Formular: C23H28N4OS
• Molecular Mass: 408.55962
• Monoisotopic Mass: 408.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(c2ccccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(CC1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C23H28N4OS/c28-22(26-12-4-5-13-26)21-20(27-15-16-29-23(27)24-21)17-25-11-6-9-19(10-14-25)18-7-2-1-3-8-18/h1-3,7-8,15-16,19H,4-6,9-14,17H2
• InChIKey: QWCJWGCCNMUQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepane
• IUPAC Traditional name: 4-phenyl-1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azepane
• Synonyms: 5-[(4-phenyl-1-azepanyl)methyl]-6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.85612124
• LogD (pH = 7.4): 2.629851
• Log P: 3.4600468
• Molar Refractivity: 129.36 cm^3
• Polarizability: 44.65184 Å^3
• Polar Surface Area: 40.85 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: 3.4
• LOG S: -4.56
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4