2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(2-hydroxyethyl)acetamide

• ChemBase编号: 855709
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: C(=O)(CC1c2c(CC1)cccc2)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC1CCc2c1cccc2)CCO
• InChI: InChI=1S/C15H21NO3/c17-9-7-16(8-10-18)15(19)11-13-6-5-12-3-1-2-4-14(12)13/h1-4,13,17-18H,5-11H2
• InChIKey: KJDFXXYKWWRAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(2-hydroxyethyl)acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N,N-bis(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.273095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6524827
• LogD (pH = 7.4): 0.65248287
• Log P: 0.65248287
• 摩尔折射率: 73.9544 cm^3
• 极化性: 28.545 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.32
• LOG S: -2.25
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6