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

• ChemBase编号: 693026
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(onc1CC(C)C)CN(C(=O)CC1c2c(CC1)cccc2)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CC1CCc2c1cccc2)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)10-17-20-18(24-21-17)12-22(3)19(23)11-15-9-8-14-6-4-5-7-16(14)15/h4-7,13,15H,8-12H2,1-3H3
• InChIKey: HCNACNSXNFDMNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6578798
• LogD (pH = 7.4): 3.6578798
• Log P: 3.6578798
• 摩尔折射率: 94.3264 cm^3
• 极化性: 35.609173 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6