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

• ChemBase编号: 430033
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CC)CN(Cc1cc(C(=O)Nc2ncccc2)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cccc(c1)C(=O)Nc1ccccn1)C
• InChI: InChI=1S/C19H21N5O2/c1-3-18-21-17(23-26-18)13-24(2)12-14-7-6-8-15(11-14)19(25)22-16-9-4-5-10-20-16/h4-11H,3,12-13H2,1-2H3,(H,20,22,25)
• InChIKey: LPDWKBQQIYOXPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.841108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0705173
• LogD (pH = 7.4): 3.2287257
• Log P: 3.231164
• 摩尔折射率: 102.0978 cm^3
• 极化性: 37.39797 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.24
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7