N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 825608
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)Cn1ccnc1c1ccccc1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H21N3O2/c1-3-21(13-17-10-9-15(2)24-17)18(23)14-22-12-11-20-19(22)16-7-5-4-6-8-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: FDHXECKKWCMVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-ethyl-N-[(5-methyl-2-furyl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0003474
• LogD (pH = 7.4): 2.5440202
• Log P: 2.562704
• 摩尔折射率: 103.6131 cm^3
• 极化性: 36.04257 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.86
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6