1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane

• ChemBase编号: 665701
• 分子式: C19H18F3N3OS
• 平均质量: 393.4259296
• 单一同位素质量: 393.11226787
• SMILES: n12c(C(=O)N3CCCCCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F)N1CCCCCC1
• InChI: InChI=1S/C19H18F3N3OS/c20-19(21,22)14-7-5-13(6-8-14)15-11-25-16(12-27-18(25)23-15)17(26)24-9-3-1-2-4-10-24/h5-8,11-12H,1-4,9-10H2
• InChIKey: GHAJXXRUDVQKAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane
• IUPAC传统名: 1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}azepane
• 别名: 3-(1-azepanylcarbonyl)-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.2155027
• LogD (pH = 7.4): 4.217083
• Log P: 4.2171035
• 摩尔折射率: 109.7426 cm^3
• 极化性: 37.12324 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -6.54
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2