3-methyl-5-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 594112
• 分子式: C16H15N3O2S2
• 平均质量: 345.4392
• 单一同位素质量: 345.06056874
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2onc(c2)C)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H15N3O2S2/c1-10-8-13(21-18-10)12-4-2-6-19(12)16(20)11-9-23-15(17-11)14-5-3-7-22-14/h3,5,7-9,12H,2,4,6H2,1H3
• InChIKey: SSDCASCLPNARTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3-methyl-5-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3-methyl-5-(1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-2-pyrrolidinyl)isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7237496
• LogD (pH = 7.4): 2.723754
• Log P: 2.723754
• 摩尔折射率: 99.4925 cm^3
• 极化性: 33.945312 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.91
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3