3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 704727
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C19H20N4O2S/c1-13-16(26-12-20-13)9-10-17(24)23-11-5-8-15(23)19-21-18(22-25-19)14-6-3-2-4-7-14/h2-4,6-7,12,15H,5,8-11H2,1H3
• InChIKey: QPEOGSPONXZKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2648187
• LogD (pH = 7.4): 3.2651937
• Log P: 3.2651985
• 摩尔折射率: 110.5733 cm^3
• 极化性: 38.22863 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.19
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5