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

• ChemBase编号: 515471
• 分子式: C16H19N3O
• 平均质量: 269.34156
• 单一同位素质量: 269.15281224
• SMILES: n1cn(cc1)CCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCn1cncc1
• InChI: InChI=1S/C16H19N3O/c20-16(18-8-10-19-9-7-17-12-19)11-14-6-5-13-3-1-2-4-15(13)14/h1-4,7,9,12,14H,5-6,8,10-11H2,(H,18,20)
• InChIKey: JHUBRVYOJWBTDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.716459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1842148
• LogD (pH = 7.4): 1.6485513
• Log P: 1.7159377
• 摩尔折射率: 78.4136 cm^3
• 极化性: 30.026371 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.61
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5