1-{2-methyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 601456
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: n1c(noc1c1cc(N2C(=O)NCC2)c(cc1)C)c1ccncc1
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H15N5O2/c1-11-2-3-13(10-14(11)22-9-8-19-17(22)23)16-20-15(21-24-16)12-4-6-18-7-5-12/h2-7,10H,8-9H2,1H3,(H,19,23)
• InChIKey: KZDYNBBZWHZLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-methyl-5-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]phenyl}imidazolidin-2-one
• 别名: 1-{2-methyl-5-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]phenyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 15.58465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4281592
• LogD (pH = 7.4): 2.4287136
• Log P: 2.4287207
• 摩尔折射率: 109.6544 cm^3
• 极化性: 33.99203 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.01
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3