6-phenyl-N-(quinolin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 365117
• 分子式: C22H16N4OS
• 平均质量: 384.45364
• 单一同位素质量: 384.10448215
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCc1c2c(ncc1)cccc2
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCc1ccnc2c1cccc2
• InChI: InChI=1S/C22H16N4OS/c27-21(24-12-16-10-11-23-18-9-5-4-8-17(16)18)20-14-28-22-25-19(13-26(20)22)15-6-2-1-3-7-15/h1-11,13-14H,12H2,(H,24,27)
• InChIKey: XTFWAIOBNHWDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-phenyl-N-(quinolin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-phenyl-N-(quinolin-4-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-phenyl-N-(4-quinolinylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9354515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6695027
• LogD (pH = 7.4): 3.7023365
• Log P: 3.7027717
• 摩尔折射率: 120.6631 cm^3
• 极化性: 43.84283 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.46
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4