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

• ChemBase编号: 349642
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(oc(n1)CCC(=O)N(Cc1ncc(cc1)CC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C26H26N4O2/c1-3-19-9-14-23(27-17-19)18-30(2)25(31)16-15-24-28-29-26(32-24)22-12-10-21(11-13-22)20-7-5-4-6-8-20/h4-14,17H,3,15-16,18H2,1-2H3
• InChIKey: RCQSJYQKECLJGO-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-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
• 别名: 3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]-N-[(5-ethyl-2-pyridinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7124138
• LogD (pH = 7.4): 3.7606273
• Log P: 3.7612808
• 摩尔折射率: 135.7467 cm^3
• 极化性: 49.410458 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -6.44
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7