(2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrol-3-yl]prop-2-enoic acid

• ChemBase编号: 233337
• 分子式: C20H16N2O2
• 平均质量: 316.35324
• 单一同位素质量: 316.12117776
• SMILES: n1(c(cc(c1C)/C=C(\C(=O)O)/C#N)C)c1c2c(ccc1)cccc2
• Canonical SMILES: N#C/C(=C/c1cc(n(c1C)c1cccc2c1cccc2)C)/C(=O)O
• InChI: InChI=1S/C20H16N2O2/c1-13-10-16(11-17(12-21)20(23)24)14(2)22(13)19-9-5-7-15-6-3-4-8-18(15)19/h3-11H,1-2H3,(H,23,24)/b17-11-
• InChIKey: WOQDKUQIEVTMTC-BOPFTXTBSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)-1H-pyrrol-3-yl]prop-2-enoic acid
• IUPAC传统名: (2Z)-2-cyano-3-[2,5-dimethyl-1-(naphthalen-1-yl)pyrrol-3-yl]prop-2-enoic acid
• 别名: (2Z)-2-cyano-3-[2,5-dimethyl-1-(1-naphthyl)-1H-pyrrol-3-yl]acrylic acid

登记号

• MDL号: MFCD05262775
• PubChem SID: 164289247
• PubChem CID: 2106682

理论计算性质

• Acid pKa: 2.59002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9514584
• LogD (pH = 7.4): 0.14411901
• Log P: 3.794
• 摩尔折射率: 104.6155 cm^3
• 极化性: 36.928352 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.685

产品相关信息

• 纯度: 95%