N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 498339
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1ccnc1c1ccccc1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H21N5O2/c1-3-15-20-21-16(25-15)12-22(4-2)17(24)13-23-11-10-19-18(23)14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3
• InChIKey: ULGCKOPISSZRNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.61874616
• LogD (pH = 7.4): 1.1624188
• Log P: 1.1811028
• 摩尔折射率: 105.3927 cm^3
• 极化性: 36.13232 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.16
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7