N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 632202
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(noc1CN(C(=O)CN(Cc1cnccc1)C)C)c1ccncc1
• Canonical SMILES: CN(CC(=O)N(Cc1onc(n1)c1ccncc1)C)Cc1cccnc1
• InChI: InChI=1S/C18H20N6O2/c1-23(11-14-4-3-7-20-10-14)13-17(25)24(2)12-16-21-18(22-26-16)15-5-8-19-9-6-15/h3-10H,11-13H2,1-2H3
• InChIKey: YBPFVOCUTNZRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: N~1~,N~2~-dimethyl-N~2~-(3-pyridinylmethyl)-N~1~-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}glycinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.54953563
• LogD (pH = 7.4): 0.62409246
• Log P: 0.7090899
• 摩尔折射率: 107.9539 cm^3
• 极化性: 37.30326 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.08
• LOG S: -1.39
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7