2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 848812
• 分子式: C17H21N3O2S2
• 平均质量: 363.49754
• 单一同位素质量: 363.10751893
• SMILES: c12=NCCn1c(CC(=O)N(Cc1cscc1)CC1OCCC1)cs2
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)Cc1csc2=NCCn12
• InChI: InChI=1S/C17H21N3O2S2/c21-16(8-14-12-24-17-18-4-5-20(14)17)19(9-13-3-7-23-11-13)10-15-2-1-6-22-15/h3,7,11-12,15H,1-2,4-6,8-10H2
• InChIKey: SMZSIAJKAVNMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-yl)-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8817182
• LogD (pH = 7.4): 1.4962966
• Log P: 1.5141392
• 摩尔折射率: 98.6542 cm^3
• 极化性: 37.37305 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.83
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 6