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

• ChemBase编号: 427174
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n12c(C(=O)N(CC3OCCC3)CC)csc1nc(c2)c1ccccc1
• Canonical SMILES: CCN(C(=O)c1csc2n1cc(n2)c1ccccc1)CC1CCCO1
• InChI: InChI=1S/C19H21N3O2S/c1-2-21(11-15-9-6-10-24-15)18(23)17-13-25-19-20-16(12-22(17)19)14-7-4-3-5-8-14/h3-5,7-8,12-13,15H,2,6,9-11H2,1H3
• InChIKey: KJULXAFUQNDWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(oxolan-2-ylmethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-(oxolan-2-ylmethyl)-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-ethyl-6-phenyl-N-(tetrahydro-2-furanylmethyl)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): 2.8181183
• LogD (pH = 7.4): 2.819697
• Log P: 2.819717
• 摩尔折射率: 110.0292 cm^3
• 极化性: 38.615616 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: 3.17
• LOG S: -4.53
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4