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

• ChemBase编号: 494347
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1cn(cc1)CCCNC(=O)CC1c2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCCn1cncc1
• InChI: InChI=1S/C17H21N3O/c21-17(19-8-3-10-20-11-9-18-13-20)12-15-7-6-14-4-1-2-5-16(14)15/h1-2,4-5,9,11,13,15H,3,6-8,10,12H2,(H,19,21)
• InChIKey: DVSBNWHIZDEDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.82715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2430612
• LogD (pH = 7.4): 1.7072321
• Log P: 1.7758975
• 摩尔折射率: 83.279 cm^3
• 极化性: 31.869183 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6