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

• ChemBase编号: 192051
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1ccc(cc1)OC)/C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N/C(=C\c1cn(c2c1cccc2)C)/C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H31N3O5/c1-33-19-22(24-7-5-6-8-26(24)33)18-25(32-29(34)21-10-12-23(36-2)13-11-21)30(35)31-16-15-20-9-14-27(37-3)28(17-20)38-4/h5-14,17-19H,15-16H2,1-4H3,(H,31,35)(H,32,34)/b25-18-
• InChIKey: BAAZGVDZBZYUFJ-BWAHOGKJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247961
• PubChem CID: 1560006

理论计算性质

• Acid pKa: 13.305864
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9325562
• LogD (pH = 7.4): 3.9325602
• Log P: 3.9325607
• 摩尔折射率: 148.2584 cm^3
• 极化性: 57.11186 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds