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

• ChemBase编号: 774146
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN(C(=O)c1c(nccc1)OC)C)c1ncccc1
• Canonical SMILES: COc1ncccc1C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H15N5O3/c1-21(16(22)11-6-5-9-18-15(11)23-2)10-13-19-14(20-24-13)12-7-3-4-8-17-12/h3-9H,10H2,1-2H3
• InChIKey: JXIJARZLRORHRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6398547
• LogD (pH = 7.4): 1.6399182
• Log P: 1.639919
• 摩尔折射率: 96.9875 cm^3
• 极化性: 32.610523 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.38
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 5