3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid

• ChemBase编号: 269194
• 分子式: C16H15F2NO3
• 平均质量: 307.2920064
• 单一同位素质量: 307.10199979
• SMILES: n1(c(cc(c1C)/C=C/C(=O)O)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: OC(=O)/C=C/c1cc(n(c1C)c1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C16H15F2NO3/c1-10-9-12(3-8-15(20)21)11(2)19(10)13-4-6-14(7-5-13)22-16(17)18/h3-9,16H,1-2H3,(H,20,21)
• InChIKey: PTLRMJXQIFVVOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid
• IUPAC传统名: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl}prop-2-enoic acid
• 别名: 3-{1-[4-(difluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrol-3-yl}prop-2-enoic acid

登记号

• MDL号: MFCD08445045
• PubChem SID: 164325104
• PubChem CID: 16228467

理论计算性质

• Acid pKa: 4.7499714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7262025
• LogD (pH = 7.4): 0.93446666
• Log P: 3.5468
• 摩尔折射率: 89.5838 cm^3
• 极化性: 29.671555 Å^3
• 极化表面积: 51.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.941

产品相关信息

• 纯度: 95%