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

• ChemBase编号: 591071
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(noc1CN(C(=O)c1cc(ncc1)CC)C)c1ncccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H17N5O2/c1-3-13-10-12(7-9-18-13)17(23)22(2)11-15-20-16(21-24-15)14-6-4-5-8-19-14/h4-10H,3,11H2,1-2H3
• InChIKey: DAHIDFKRLWEKLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyridine-4-carboxamide
• 别名: 2-ethyl-N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0493555
• LogD (pH = 7.4): 2.0591989
• Log P: 2.059326
• 摩尔折射率: 99.4292 cm^3
• 极化性: 33.660767 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.31
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5