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

• ChemBase编号: 612906
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(nnc(o1)CCC(=O)N1C(c2nccs2)CCC1)c1sc(cc1)C
• Canonical SMILES: O=C(N1CCCC1c1nccs1)CCc1nnc(o1)c1ccc(s1)C
• InChI: InChI=1S/C17H18N4O2S2/c1-11-4-5-13(25-11)16-20-19-14(23-16)6-7-15(22)21-9-2-3-12(21)17-18-8-10-24-17/h4-5,8,10,12H,2-3,6-7,9H2,1H3
• InChIKey: KKMLTPUNLRPXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0648227
• LogD (pH = 7.4): 2.0649858
• Log P: 2.0649877
• 摩尔折射率: 107.4153 cm^3
• 极化性: 36.970516 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: 0.24
• LOG S: -4.61
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5