N-[2-(4-methoxy-1H-indol-1-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 225839
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12ccn(c1cccc2OC)CCNC(=O)c1cnccc1
• Canonical SMILES: COc1cccc2c1ccn2CCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H17N3O2/c1-22-16-6-2-5-15-14(16)7-10-20(15)11-9-19-17(21)13-4-3-8-18-12-13/h2-8,10,12H,9,11H2,1H3,(H,19,21)
• InChIKey: PLROBQPKTNYLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxy-1H-indol-1-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(4-methoxyindol-1-yl)ethyl]pyridine-3-carboxamide

登记号

• PubChem SID: 164281749
• PubChem CID: 52026895

理论计算性质

• Acid pKa: 13.825713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7912773
• LogD (pH = 7.4): 1.7963126
• Log P: 1.7963774
• 摩尔折射率: 84.4116 cm^3
• 极化性: 33.266964 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds