(2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

• ChemBase编号: 189623
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OC)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H25NO5/c1-24-17-8-5-15(13-19(17)26-3)7-10-21(23)22-12-11-16-6-9-18(25-2)20(14-16)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7+
• InChIKey: OZNUPWACHHUIKC-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide

登记号

• PubChem SID: 164245533
• PubChem CID: 1042026

理论计算性质

• Acid pKa: 15.298863
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9352467
• LogD (pH = 7.4): 2.9352686
• Log P: 2.9352689
• 摩尔折射率: 104.9992 cm^3
• 极化性: 40.24175 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds