6-(3-chlorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 615780
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: n12c(C(=O)N(CCc3ncccc3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H17ClN4OS/c1-24(10-8-16-7-2-3-9-22-16)19(26)18-13-27-20-23-17(12-25(18)20)14-5-4-6-15(21)11-14/h2-7,9,11-13H,8,10H2,1H3
• InChIKey: UROGISHBUQFKCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4280891
• LogD (pH = 7.4): 3.4730456
• Log P: 3.47365
• 摩尔折射率: 118.4636 cm^3
• 极化性: 41.847263 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -6.21
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5