N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 343334
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: n1nc(oc1CCC(=O)N(Cc1ncc(cc1)CC)C)CCCCc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)CCCCc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-3-19-13-14-21(25-17-19)18-28(2)24(29)16-15-23-27-26-22(30-23)12-8-7-11-20-9-5-4-6-10-20/h4-6,9-10,13-14,17H,3,7-8,11-12,15-16,18H2,1-2H3
• InChIKey: ZEBOCNCBTNACGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3315287
• LogD (pH = 7.4): 3.3797421
• Log P: 3.3803957
• 摩尔折射率: 118.4745 cm^3
• 极化性: 44.95453 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -5.94
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 10