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

• ChemBase编号: 333370
• 分子式: C17H16ClN3O2S
• 平均质量: 361.84584
• 单一同位素质量: 361.06517545
• SMILES: c1(n2c(nc(c2)c2ccc(cc2)Cl)sc1)C(=O)N(C1CCOC1)C
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(C1COCC1)C
• InChI: InChI=1S/C17H16ClN3O2S/c1-20(13-6-7-23-9-13)16(22)15-10-24-17-19-14(8-21(15)17)11-2-4-12(18)5-3-11/h2-5,8,10,13H,6-7,9H2,1H3
• InChIKey: DFVPGRJSTKLMOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N-methyl-N-(oxolan-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N-methyl-N-(oxolan-3-yl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N-methyl-N-(tetrahydro-3-furanyl)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): 2.5479922
• LogD (pH = 7.4): 2.5495708
• Log P: 2.549591
• 摩尔折射率: 105.4408 cm^3
• 极化性: 36.823174 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.22
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3