N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

• ChemBase编号: 639420
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H28N4O3/c1-4-17-9-11-19(24-15-17)16-27(2)23(28)14-13-22-26-25-21(30-22)12-10-18-7-5-6-8-20(18)29-3/h5-9,11,15H,4,10,12-14,16H2,1-3H3
• InChIKey: NPUYVVLLXXUKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2847202
• LogD (pH = 7.4): 2.3329337
• Log P: 2.3335872
• 摩尔折射率: 115.7357 cm^3
• 极化性: 43.797367 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.8
• LOG S: -4.98
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8