2-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole

• ChemBase编号: 376121
• 分子式: C13H16N2S2
• 平均质量: 264.40954
• 单一同位素质量: 264.07549052
• SMILES: N1(C(c2nccs2)CCC1)Cc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CN1CCCC1c1nccs1
• InChI: InChI=1S/C13H16N2S2/c1-10-4-5-11(17-10)9-15-7-2-3-12(15)13-14-6-8-16-13/h4-6,8,12H,2-3,7,9H2,1H3
• InChIKey: DCTOGIGQBGHDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• IUPAC传统名: 2-{1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl}-1,3-thiazole
• 别名: 2-{1-[(5-methyl-2-thienyl)methyl]pyrrolidin-2-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3072085
• LogD (pH = 7.4): 3.0289314
• Log P: 3.547571
• 摩尔折射率: 72.9812 cm^3
• 极化性: 28.114847 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.58
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3