2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide

• ChemBase编号: 613758
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCOCCO
• Canonical SMILES: OCCOCCNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C15H21NO3/c17-8-10-19-9-7-16-15(18)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13,17H,5-11H2,(H,16,18)
• InChIKey: NSGAPHYYJLAMKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0719333
• LogD (pH = 7.4): 1.0719333
• Log P: 1.0719333
• 摩尔折射率: 73.8089 cm^3
• 极化性: 28.616781 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7