5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase编号: 830401
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C(=O)(N(Cc1nc(on1)C)C(C)C)c1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)C(=O)N(C(C)C)Cc1noc(n1)C
• InChI: InChI=1S/C14H18N4O2/c1-9(2)18(8-13-16-11(4)20-17-13)14(19)12-5-10(3)6-15-7-12/h5-7,9H,8H2,1-4H3
• InChIKey: XOTYGQJREAFPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-isopropyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-isopropyl-5-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4581927
• LogD (pH = 7.4): 1.4728373
• Log P: 1.473028
• 摩尔折射率: 76.1616 cm^3
• 极化性: 27.89982 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.81
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3