6-chloro-5-ethoxy-N-(pyridin-2-yl)-2,3-dihydro-1H-indole-1-carboxamide

• ChemBase编号: 125514
• 分子式: C16H16ClN3O2
• 平均质量: 317.77014
• 单一同位素质量: 317.09310445
• SMILES: c1cccnc1NC(=O)N1c2cc(Cl)c(cc2CC1)OCC
• Canonical SMILES: CCOc1cc2CCN(c2cc1Cl)C(=O)Nc1ccccn1
• InChI: InChI=1S/C16H16ClN3O2/c1-2-22-14-9-11-6-8-20(13(11)10-12(14)17)16(21)19-15-5-3-4-7-18-15/h3-5,7,9-10H,2,6,8H2,1H3,(H,18,19,21)
• InChIKey: OCFLVVOXCVJFTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-5-ethoxy-N-(pyridin-2-yl)-2,3-dihydro-1H-indole-1-carboxamide
• IUPAC传统名: 6-chloro-5-ethoxy-N-(pyridin-2-yl)-2,3-dihydroindole-1-carboxamide
• 别名: 6-Chloro-5-ethoxy-N-(pyridin-2-yl)indoline-1-carboxamide

登记号

• PubChem SID: 162219864
• PubChem CID: 57515146
• 维基百科标题: 6-Chloro-5-ethoxy-N-(pyridin-2-yl)indoline-1-carboxamide

理论计算性质

• Acid pKa: 11.041909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1936934
• LogD (pH = 7.4): 3.2023683
• Log P: 3.2025762
• 摩尔折射率: 86.6515 cm^3
• 极化性: 32.407566 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true