N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-indole-6-carboxamide

• ChemBase编号: 582734
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(CNC(=O)c2cc3[nH]ccc3cc2)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H18N4O2/c1-14-4-7-18(13-24-14)27-21-17(3-2-9-23-21)12-25-20(26)16-6-5-15-8-10-22-19(15)11-16/h2-11,13,22H,12H2,1H3,(H,25,26)
• InChIKey: XWBMXQODPITRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-indole-6-carboxamide
• IUPAC传统名: N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)-1H-indole-6-carboxamide
• 别名: N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5245824
• LogD (pH = 7.4): 2.6595173
• Log P: 2.6615672
• 摩尔折射率: 102.5642 cm^3
• 极化性: 40.104538 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -5.72
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5