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

• ChemBase编号: 779208
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C2N(C(=O)CCc3c(ncs3)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1scnc1C
• InChI: InChI=1S/C14H18N4O2S/c1-9-12(21-8-15-9)5-6-13(19)18-7-3-4-11(18)14-10(2)16-20-17-14/h8,11H,3-7H2,1-2H3
• InChIKey: OYCAAXGNMSXTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7621555
• LogD (pH = 7.4): 0.76248467
• Log P: 0.76248884
• 摩尔折射率: 79.659 cm^3
• 极化性: 29.80087 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.63
• LOG S: -1.97
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4