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

• ChemBase编号: 513698
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)c1csc(n1)c1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c1-10-15(11(2)22-19-10)13-5-3-7-20(13)17(21)12-9-24-16(18-12)14-6-4-8-23-14/h4,6,8-9,13H,3,5,7H2,1-2H3
• InChIKey: NHBAIRYROKCZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-(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): 3.0032737
• LogD (pH = 7.4): 3.0033138
• Log P: 3.0033143
• 摩尔折射率: 104.7647 cm^3
• 极化性: 35.70087 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: 1.85
• LOG S: -3.4
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3