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

• ChemBase编号: 652764
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(noc1C)c1ccc(CNC(=O)CC2c3c(CC2)cccc3)cc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-23-21(24-26-14)17-8-6-15(7-9-17)13-22-20(25)12-18-11-10-16-4-2-3-5-19(16)18/h2-9,18H,10-13H2,1H3,(H,22,25)
• InChIKey: ZSGISQDASJKKSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.330059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.93011
• LogD (pH = 7.4): 3.93011
• Log P: 3.93011
• 摩尔折射率: 111.5536 cm^3
• 极化性: 38.516003 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.72
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5