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

• ChemBase编号: 413194
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(noc1C)CN(C(=O)CC1c2c(CC1)cccc2)CC
• Canonical SMILES: CCN(C(=O)CC1CCc2c1cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-20(11-16-18-12(2)22-19-16)17(21)10-14-9-8-13-6-4-5-7-15(13)14/h4-7,14H,3,8-11H2,1-2H3
• InChIKey: FYOWUWFMAIKEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.630524
• LogD (pH = 7.4): 2.6305242
• Log P: 2.6305242
• 摩尔折射率: 85.2985 cm^3
• 极化性: 31.932377 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 1.72
• LOG S: -2.85
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5