(2Z)-2-[(3,4-dimethoxyphenyl)formamido]-N-(2-hydroxyethyl)-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase编号: 192523
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1cc(c(cc1)OC)OC)/C(=O)NCCO
• Canonical SMILES: OCCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25N3O5/c1-26-14-16(17-6-4-5-7-19(17)26)12-18(23(29)24-10-11-27)25-22(28)15-8-9-20(30-2)21(13-15)31-3/h4-9,12-14,27H,10-11H2,1-3H3,(H,24,29)(H,25,28)/b18-12-
• InChIKey: UPSCODMAEQEDOZ-PDGQHHTCSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dimethoxyphenyl)formamido]-N-(2-hydroxyethyl)-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC传统名: (2Z)-2-[(3,4-dimethoxyphenyl)formamido]-N-(2-hydroxyethyl)-3-(1-methylindol-3-yl)prop-2-enamide

登记号

• PubChem SID: 164248433
• PubChem CID: 1582699

理论计算性质

• Acid pKa: 12.949233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3869917
• LogD (pH = 7.4): 1.3869945
• Log P: 1.3869957
• 摩尔折射率: 118.7199 cm^3
• 极化性: 45.619263 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds