2,3,3-trichloro-1-{4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 86294
• 分子式: C16H13Cl4N3O2
• 平均质量: 421.10532
• 单一同位素质量: 418.97618739
• SMILES: n1c(C2CCN(C(=O)C(=C(Cl)Cl)Cl)CC2)onc1c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C1CCN(CC1)C(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C16H13Cl4N3O2/c17-11-3-1-9(2-4-11)14-21-15(25-22-14)10-5-7-23(8-6-10)16(24)12(18)13(19)20/h1-4,10H,5-8H2
• InChIKey: UVKXWRWSHQYPPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,3-trichloro-1-{4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: 2,3,3-trichloro-1-{4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}prop-2-en-1-one
• 别名: 2,3,3-trichloro-1-{4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidino}prop-2-en-1-one

登记号

• MDL号: MFCD01764936
• PubChem SID: 162073410
• PubChem CID: 2798396

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3328147
• LogD (pH = 7.4): 4.3328156
• Log P: 4.3328156
• 摩尔折射率: 121.1668 cm^3
• 极化性: 38.28361 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true