N-benzyl-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 581229
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nnc(o1)C)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)c1nnc(o1)C)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-13-7-6-10-16(19-13)12-22(11-15-8-4-3-5-9-15)18(23)17-21-20-14(2)24-17/h3-10H,11-12H2,1-2H3
• InChIKey: IPPCZORADPHKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: N-benzyl-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: N-benzyl-5-methyl-N-[(6-methylpyridin-2-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1124347
• LogD (pH = 7.4): 1.1962205
• Log P: 1.1974034
• 摩尔折射率: 90.9109 cm^3
• 极化性: 33.790752 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.65
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5