3-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)prop-2-enoic acid

• ChemBase编号: 111745
• 分子式: C17H15NO3
• 平均质量: 281.3059
• 单一同位素质量: 281.10519335
• SMILES: COc1ccc(cc1)/C=N/c1ccc(/C=C/C(=O)O)cc1
• Canonical SMILES: COc1ccc(cc1)/C=N/c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C17H15NO3/c1-21-16-9-4-14(5-10-16)12-18-15-7-2-13(3-8-15)6-11-17(19)20/h2-12H,1H3,(H,19,20)
• InChIKey: UIELBEHBZKVMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)prop-2-enoic acid
• IUPAC传统名: 3-(4-{[(4-methoxyphenyl)methylidene]amino}phenyl)prop-2-enoic acid
• 别名: p-(ANISYLIDENEAMINO)CINNAMIC ACID

登记号

• PubChem SID: 162106525
• PubChem CID: 1473544

理论计算性质

• Acid pKa: 4.1419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4614437
• LogD (pH = 7.4): 0.76921254
• Log P: 3.668421
• 摩尔折射率: 84.8527 cm^3
• 极化性: 30.83952 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05220721

MP Biomedicals Rare Chemical collection