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

• ChemBase编号: 329572
• 分子式: C19H15ClN4OS
• 平均质量: 382.8666
• 单一同位素质量: 382.0655098
• SMILES: n12c(C(=O)N(Cc3ncccc3)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N(Cc1ccccn1)C
• InChI: InChI=1S/C19H15ClN4OS/c1-23(10-15-7-2-3-8-21-15)18(25)17-12-26-19-22-16(11-24(17)19)13-5-4-6-14(20)9-13/h2-9,11-12H,10H2,1H3
• InChIKey: PDBGMKZNEQCUFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-chlorophenyl)-N-methyl-N-(pyridin-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-chlorophenyl)-N-methyl-N-(2-pyridinylmethyl)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): 3.2173734
• LogD (pH = 7.4): 3.2363899
• Log P: 3.2366374
• 摩尔折射率: 113.7642 cm^3
• 极化性: 40.006035 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -5.61
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 4