6-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 341957
• 分子式: C21H18ClN3O2S
• 平均质量: 411.90452
• 单一同位素质量: 411.08082551
• SMILES: n12c(C(=O)N(Cc3c(OC)cccc3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C21H18ClN3O2S/c1-24(11-15-6-3-4-9-19(15)27-2)20(26)18-13-28-21-23-17(12-25(18)21)14-7-5-8-16(22)10-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: RHIAEPNTFCXBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-(2-methoxybenzyl)-N-methylimidazo[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): 4.213585
• LogD (pH = 7.4): 4.2151465
• Log P: 4.2151666
• 摩尔折射率: 122.9065 cm^3
• 极化性: 43.420525 Å^3
• 极化表面积: 46.84 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: 4.59
• LOG S: -5.98
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4