4-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 428339
• 分子式: C15H17ClN4OS
• 平均质量: 336.83968
• 单一同位素质量: 336.08115986
• SMILES: c1(n2c(nc1Cl)scc2)CN1C(c2c(onc2C)C)CCC1
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1c(Cl)nc2n1ccs2)C
• InChI: InChI=1S/C15H17ClN4OS/c1-9-13(10(2)21-18-9)11-4-3-5-19(11)8-12-14(16)17-15-20(12)6-7-22-15/h6-7,11H,3-5,8H2,1-2H3
• InChIKey: XCQNJYZIWYUCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• 别名: 6-chloro-5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1915516
• LogD (pH = 7.4): 2.2941287
• Log P: 2.3643851
• 摩尔折射率: 100.8057 cm^3
• 极化性: 33.09474 Å^3
• 极化表面积: 46.57 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: 3.09
• LOG S: -3.29
• 极化表面积: 46.57 Å^2
• 可自由旋转的化学键: 3