{2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase编号: 830138
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c1(c2n(ccn2)CCN(C)C)c(oc2c1cccc2)CC
• Canonical SMILES: CCc1oc2c(c1c1nccn1CCN(C)C)cccc2
• InChI: InChI=1S/C17H21N3O/c1-4-14-16(13-7-5-6-8-15(13)21-14)17-18-9-10-20(17)12-11-19(2)3/h5-10H,4,11-12H2,1-3H3
• InChIKey: AJLUYXLRFCGKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(2-ethyl-1-benzofuran-3-yl)imidazol-1-yl]ethyl}dimethylamine
• 别名: 2-[2-(2-ethyl-1-benzofuran-3-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.57911867
• LogD (pH = 7.4): 1.2234384
• Log P: 3.0030737
• 摩尔折射率: 95.545 cm^3
• 极化性: 34.27093 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.91
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 5