N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 843272
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CC1OCCC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C19H21N3O3S/c23-18(17-14-22-9-12-26-19(22)20-17)21(13-16-7-4-10-24-16)8-11-25-15-5-2-1-3-6-15/h1-3,5-6,9,12,14,16H,4,7-8,10-11,13H2
• InChIKey: ZYYCYJFXLDCUPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5397005
• LogD (pH = 7.4): 2.5397317
• Log P: 2.5397322
• 摩尔折射率: 110.8191 cm^3
• 极化性: 37.976765 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7
• 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: -4.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7