2-(5-acetylthiophen-3-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 338924
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n1c(onc1C(C)C)C1N(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)C(C)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H21N3O3S/c1-10(2)16-18-17(23-19-16)13-5-4-6-20(13)15(22)8-12-7-14(11(3)21)24-9-12/h7,9-10,13H,4-6,8H2,1-3H3
• InChIKey: KVBQFVVYTRHMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
• 别名: 1-(4-{2-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6411233
• LogD (pH = 7.4): 2.6411233
• Log P: 2.6411233
• 摩尔折射率: 91.9417 cm^3
• 极化性: 34.486607 Å^3
• 极化表面积: 76.3 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: 0.97
• LOG S: -2.56
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5