N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methylfuran-2-yl)benzamide

• ChemBase编号: 330168
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nnc(o1)CC)CN(C(=O)c1cc(c2oc(cc2)C)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1ccc(o1)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C19H21N3O3/c1-4-17-20-21-18(25-17)12-22(5-2)19(23)15-8-6-7-14(11-15)16-10-9-13(3)24-16/h6-11H,4-5,12H2,1-3H3
• InChIKey: GBKQJFMXIIDORJ-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]-3-(5-methylfuran-2-yl)benzamide
• IUPAC传统名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methylfuran-2-yl)benzamide
• 别名: N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(5-methyl-2-furyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1377592
• LogD (pH = 7.4): 2.1377594
• Log P: 2.1377594
• 摩尔折射率: 96.288 cm^3
• 极化性: 36.56794 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.55
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6