3-(2-chloro-5-nitrophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide

• ChemBase编号: 74637
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: [N+](=O)(c1ccc(c(c1)/C=C/C(=O)NCCc1c[nH]c2c1cccc2)Cl)[O-]
• Canonical SMILES: O=C(/C=C/c1cc(ccc1Cl)[N+](=O)[O-])NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H16ClN3O3/c20-17-7-6-15(23(25)26)11-13(17)5-8-19(24)21-10-9-14-12-22-18-4-2-1-3-16(14)18/h1-8,11-12,22H,9-10H2,(H,21,24)
• InChIKey: JFAKOTDBVBAJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chloro-5-nitrophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• IUPAC传统名: 3-(2-chloro-5-nitrophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
• 别名: 3-(2-chloro-5-nitrophenyl)-N-(2-indol-3-ylethyl)prop-2-enamide

登记号

• MDL号: MFCD00170321
• PubChem SID: 162039556
• PubChem CID: 6003527

理论计算性质

• Acid pKa: 14.571292
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.208723
• LogD (pH = 7.4): 4.2087445
• Log P: 4.208745
• 摩尔折射率: 102.3624 cm^3
• 极化性: 39.0984 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true