3-(3-methyl-1-benzothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

• ChemBase编号: 83228
• 分子式: C18H13NO3S
• 平均质量: 323.36572
• 单一同位素质量: 323.06161428
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)/C=C/c1c(c2ccccc2s1)C)[O-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])/C=C/c1sc2c(c1C)cccc2
• InChI: InChI=1S/C18H13NO3S/c1-12-15-4-2-3-5-18(15)23-17(12)11-10-16(20)13-6-8-14(9-7-13)19(21)22/h2-11H,1H3
• InChIKey: RXVJVXBULLKKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1-benzothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
• IUPAC传统名: 3-(3-methyl-1-benzothiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one
• 别名: 3-(3-methylbenzo[b]thiophen-2-yl)-1-(4-nitrophenyl)prop-2-en-1-one

登记号

• MDL号: MFCD00107261
• PubChem SID: 162070347
• PubChem CID: 5709129

理论计算性质

• Acid pKa: 15.296266
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.3521953
• LogD (pH = 7.4): 5.3521953
• Log P: 5.3521953
• 摩尔折射率: 92.3671 cm^3
• 极化性: 35.10632 Å^3
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false