N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide

• ChemBase编号: 693662
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(nc(on1)CCNC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3)c1ncccc1
• Canonical SMILES: O=C(CC(=O)NC12CC3CC(C2)CC(C1)C3)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C22H27N5O3/c28-18(24-6-4-20-25-21(27-30-20)17-3-1-2-5-23-17)10-19(29)26-22-11-14-7-15(12-22)9-16(8-14)13-22/h1-3,5,14-16H,4,6-13H2,(H,24,28)(H,26,29)
• InChIKey: ODOVFZKNRODYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• IUPAC传统名: N'-(adamantan-1-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• 别名: N-1-adamantyl-N'-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.70185
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8524275
• LogD (pH = 7.4): 1.8524253
• Log P: 1.8524275
• 摩尔折射率: 120.1797 cm^3
• 极化性: 42.714348 Å^3
• 极化表面积: 110.01 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: 2
• Log P: 1.14
• LOG S: -3.16
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 7