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

• ChemBase编号: 489497
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: n1(c(ncc1)CC)CCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: CCc1nccn1CCCNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H25N3O/c1-2-18-20-11-13-22(18)12-5-10-21-19(23)14-16-9-8-15-6-3-4-7-17(15)16/h3-4,6-7,11,13,16H,2,5,8-10,12,14H2,1H3,(H,21,23)
• InChIKey: RWQYKQBZXZXXNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932369
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6050255
• LogD (pH = 7.4): 2.401473
• Log P: 2.599498
• 摩尔折射率: 92.3466 cm^3
• 极化性: 35.476955 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.49
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7