2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide

• ChemBase编号: 321660
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCOc1cccnc1
• InChI: InChI=1S/C19H22N2O2/c22-19(13-16-9-8-15-5-1-2-7-18(15)16)21-11-4-12-23-17-6-3-10-20-14-17/h1-3,5-7,10,14,16H,4,8-9,11-13H2,(H,21,22)
• InChIKey: OLDBDNSUABZAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(pyridin-3-yloxy)propyl]acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-[3-(3-pyridinyloxy)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.547743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2254896
• LogD (pH = 7.4): 2.2943754
• Log P: 2.2953477
• 摩尔折射率: 89.7338 cm^3
• 极化性: 34.83528 Å^3
• 极化表面积: 51.22 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: 1
• Log P: 3.0
• LOG S: -4.03
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 7