3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 406647
• 分子式: C23H26N4O3S
• 平均质量: 438.54254
• 单一同位素质量: 438.17256171
• SMILES: c1(nnc(o1)CCC(=O)N1C(CN(c2ccc(cc2)C)CC1)C)c1sc(cc1)C(=O)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCc1nnc(o1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C23H26N4O3S/c1-15-4-6-18(7-5-15)26-12-13-27(16(2)14-26)22(29)11-10-21-24-25-23(30-21)20-9-8-19(31-20)17(3)28/h4-9,16H,10-14H2,1-3H3
• InChIKey: IGHOYYOHWNEEBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(5-acetylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]-1-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: 1-[5-(5-{3-[2-methyl-4-(4-methylphenyl)-1-piperazinyl]-3-oxopropyl}-1,3,4-oxadiazol-2-yl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.581344
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.689275
• LogD (pH = 7.4): 2.703085
• Log P: 2.703264
• 摩尔折射率: 132.1202 cm^3
• 极化性: 45.88112 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -5.68
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6