4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 527501
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(nnc(o1)CCC(=O)N1CC(=O)NCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c20-14-4-2-13(3-5-14)19(8-1-9-19)18-23-22-16(27-18)6-7-17(26)24-11-10-21-15(25)12-24/h2-5H,1,6-12H2,(H,21,25)
• InChIKey: DMCRUPZMGHMHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• IUPAC传统名: 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one
• 别名: 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.043683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9075069
• LogD (pH = 7.4): 0.90750605
• Log P: 0.90750694
• 摩尔折射率: 111.1038 cm^3
• 极化性: 38.122112 Å^3
• 极化表面积: 88.33 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: 1
• Log P: 1.05
• LOG S: -3.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5