1-cyclopentyl-4-(3-{5-[methoxy(phenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperazin-2-one

• ChemBase编号: 464166
• 分子式: C22H28N4O4
• 平均质量: 412.48212
• 单一同位素质量: 412.2110554
• SMILES: c1(nnc(o1)CCC(=O)N1CC(=O)N(CC1)C1CCCC1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)c1nnc(o1)CCC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C22H28N4O4/c1-29-21(16-7-3-2-4-8-16)22-24-23-18(30-22)11-12-19(27)25-13-14-26(20(28)15-25)17-9-5-6-10-17/h2-4,7-8,17,21H,5-6,9-15H2,1H3
• InChIKey: RRRXMMSQRDJCLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.43043
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72996485
• LogD (pH = 7.4): 0.72996485
• Log P: 0.72996485
• 摩尔折射率: 111.3296 cm^3
• 极化性: 42.500954 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -2.95
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6