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

• ChemBase编号: 831736
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: n1c(noc1CN(C(=O)c1c(nccc1)OCC)C)c1ccccc1
• Canonical SMILES: CCOc1ncccc1C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H18N4O3/c1-3-24-17-14(10-7-11-19-17)18(23)22(2)12-15-20-16(21-25-15)13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3
• InChIKey: MLGFVRAPLOQIGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8362975
• LogD (pH = 7.4): 2.8363564
• Log P: 2.836357
• 摩尔折射率: 104.265 cm^3
• 极化性: 35.304344 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.19
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 6