{1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepan-2-yl}methanol

• ChemBase ID: 517142
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(n2c(nc(c2)c2c(OC)cccc2)sc1)C(=O)N1C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1C(=O)c1csc2n1cc(n2)c1ccccc1OC
• InChI: InChI=1S/C20H23N3O3S/c1-26-18-9-5-4-8-15(18)16-11-23-17(13-27-20(23)21-16)19(25)22-10-6-2-3-7-14(22)12-24/h4-5,8-9,11,13-14,24H,2-3,6-7,10,12H2,1H3
• InChIKey: DOKLSTDXBLIPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepan-2-yl}methanol
• IUPAC Traditional name: {1-[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]azepan-2-yl}methanol
• Synonyms: (1-{[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}azepan-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.093877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5499606
• LogD (pH = 7.4): 2.5512323
• Log P: 2.5512486
• Molar Refractivity: 116.1946 cm^3
• Polarizability: 41.071606 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -4.15
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4