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

• ChemBase编号: 409563
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n1c(noc1CN(C(=O)c1cc2nc[nH]c2cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc[nH]2)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H14N6O2/c1-23(17(24)11-4-5-13-14(7-11)20-10-19-13)9-15-21-16(22-25-15)12-3-2-6-18-8-12/h2-8,10H,9H2,1H3,(H,19,20)
• InChIKey: OUGGTHBCHZRHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.746641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2504411
• LogD (pH = 7.4): 1.3514155
• Log P: 1.3529031
• 摩尔折射率: 101.6502 cm^3
• 极化性: 35.249687 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.26
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 4