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

• ChemBase编号: 589342
• 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)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1cn2c(n1)scc2C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C20H17ClN4OS/c1-24(11-9-14-6-4-5-10-22-14)19(26)18-13-27-20-23-17(12-25(18)20)15-7-2-3-8-16(15)21/h2-8,10,12-13H,9,11H2,1H3
• InChIKey: DEPGPQOQYHHASV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-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): 3.4282768
• LogD (pH = 7.4): 3.473048
• Log P: 3.47365
• 摩尔折射率: 118.4636 cm^3
• 极化性: 41.860878 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: 2.83
• LOG S: -5.97
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5