2-(2,3-dihydro-1H-inden-1-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 398607
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: n1oc(cc1CCC)CNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C18H22N2O2/c1-2-5-15-11-16(22-20-15)12-19-18(21)10-14-9-8-13-6-3-4-7-17(13)14/h3-4,6-7,11,14H,2,5,8-10,12H2,1H3,(H,19,21)
• InChIKey: NUWALEFJTQJDOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751443
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.094502
• LogD (pH = 7.4): 3.0945048
• Log P: 3.094505
• 摩尔折射率: 86.2246 cm^3
• 极化性: 32.794556 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.82
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 6