6-(4-chlorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 835618
• 分子式: C20H17ClN4OS
• 平均质量: 396.89318
• 单一同位素质量: 396.08115986
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H17ClN4OS/c1-13(15-4-3-9-22-10-15)24(2)19(26)18-12-27-20-23-17(11-25(18)20)14-5-7-16(21)8-6-14/h3-13H,1-2H3
• InChIKey: DMEBUHOGKJMNIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(1-pyridin-3-ylethyl)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): 3.5012865
• LogD (pH = 7.4): 3.570763
• Log P: 3.5717404
• 摩尔折射率: 118.7052 cm^3
• 极化性: 41.844574 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -3.8
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4