N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide

• ChemBase编号: 614141
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nc(no1)C)C(N(Cc1ccc(C(=O)Nc2ncc(C#N)cc2)cc1)C)C
• Canonical SMILES: N#Cc1ccc(nc1)NC(=O)c1ccc(cc1)CN(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C20H20N6O2/c1-13(20-23-14(2)25-28-20)26(3)12-15-4-7-17(8-5-15)19(27)24-18-9-6-16(10-21)11-22-18/h4-9,11,13H,12H2,1-3H3,(H,22,24,27)
• InChIKey: RZICEXWLVIXFAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide
• IUPAC传统名: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide
• 别名: N-(5-cyanopyridin-2-yl)-4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.601167
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9512794
• LogD (pH = 7.4): 2.912563
• Log P: 2.960303
• 摩尔折射率: 107.6864 cm^3
• 极化性: 39.240417 Å^3
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.25
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 6