N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 857012
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1occc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cn2c(n1)scc2)Cc1ccco1)CO
• InChI: InChI=1S/C15H17N3O3S/c1-2-11(10-19)18(8-12-4-3-6-21-12)14(20)13-9-17-5-7-22-15(17)16-13/h3-7,9,11,19H,2,8,10H2,1H3
• InChIKey: IRJHGBZTLXIYJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-furylmethyl)-N-[1-(hydroxymethyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5107771
• LogD (pH = 7.4): 1.5108082
• Log P: 1.5108087
• 摩尔折射率: 94.2508 cm^3
• 极化性: 31.186749 Å^3
• 极化表面积: 70.98 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.44
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 6