2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 754898
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(on1)CNC(=O)CC1c2c(CC1)cccc2)c1ncccn1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H17N5O2/c24-15(10-13-7-6-12-4-1-2-5-14(12)13)21-11-16-22-18(23-25-16)17-19-8-3-9-20-17/h1-5,8-9,13H,6-7,10-11H2,(H,21,24)
• InChIKey: XBQCFKXDXWOUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.711425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6613474
• LogD (pH = 7.4): 2.6613457
• Log P: 2.6613476
• 摩尔折射率: 113.3791 cm^3
• 极化性: 34.34777 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.05
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5