1-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 687064
• 分子式: C14H16N2OS2
• 平均质量: 292.41964
• 单一同位素质量: 292.07040514
• SMILES: N1(C(c2nccs2)CCC1)Cc1cc(sc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C14H16N2OS2/c1-10(17)13-7-11(9-19-13)8-16-5-2-3-12(16)14-15-4-6-18-14/h4,6-7,9,12H,2-3,5,8H2,1H3
• InChIKey: VCBMPVJOWFSQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91374
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8296001
• LogD (pH = 7.4): 2.4418538
• Log P: 2.4593575
• 摩尔折射率: 78.3277 cm^3
• 极化性: 30.121546 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4