N-(1,1-dioxo-1λ6-thiolan-3-yl)-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 767692
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(n2c(nc1C)scc2)C(=O)N(C1CS(=O)(=O)CC1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1c(C)nc2n1ccs2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S2/c1-3-5-16(11-4-8-22(19,20)9-11)13(18)12-10(2)15-14-17(12)6-7-21-14/h3,6-7,11H,1,4-5,8-9H2,2H3
• InChIKey: YEPUWMPOCSFTBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-6-methyl-N-(prop-2-en-1-yl)imidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: N-allyl-N-(1,1-dioxidotetrahydro-3-thienyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34686843
• LogD (pH = 7.4): -0.3460624
• Log P: -0.3460521
• 摩尔折射率: 96.5669 cm^3
• 极化性: 32.78291 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.07
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4