N-[6-(1H-indol-4-yloxy)pyridin-3-yl]-1-methyl-1H-indole-6-carboxamide hydrochloride

• ChemBase编号: 226146
• 分子式: C23H19ClN4O2
• 平均质量: 418.87556
• 单一同位素质量: 418.11965355
• SMILES: c12n(ccc2ccc(C(=O)Nc2cnc(Oc3c4c([nH]cc4)ccc3)cc2)c1)C.Cl
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)Nc1ccc(nc1)Oc1cccc2c1cc[nH]2.Cl
• InChI: InChI=1S/C23H18N4O2.ClH/c1-27-12-10-15-5-6-16(13-20(15)27)23(28)26-17-7-8-22(25-14-17)29-21-4-2-3-19-18(21)9-11-24-19;/h2-14,24H,1H3,(H,26,28);1H
• InChIKey: KIULPOYPGFBCLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-(1H-indol-4-yloxy)pyridin-3-yl]-1-methyl-1H-indole-6-carboxamide hydrochloride
• IUPAC传统名: N-[6-(1H-indol-4-yloxy)pyridin-3-yl]-1-methylindole-6-carboxamide hydrochloride

登记号

• PubChem SID: 164282056
• PubChem CID: 71692117

理论计算性质

• Acid pKa: 10.848132
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3633866
• LogD (pH = 7.4): 4.3632555
• Log P: 4.363403
• 摩尔折射率: 113.0586 cm^3
• 极化性: 44.599613 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds