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

• ChemBase编号: 631887
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1c(noc1CNC(=O)CC1c2c(CC1)cccc2)c1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c24-17(10-14-8-7-13-4-1-2-6-16(13)14)21-12-18-22-19(23-25-18)15-5-3-9-20-11-15/h1-6,9,11,14H,7-8,10,12H2,(H,21,24)
• InChIKey: CWCBQONLYIUYML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.783125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6489496
• LogD (pH = 7.4): 2.6546507
• Log P: 2.6547256
• 摩尔折射率: 104.283 cm^3
• 极化性: 35.86515 Å^3
• 极化表面积: 80.91 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: 1.6
• LOG S: -3.0
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5