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

• ChemBase编号: 192658
• 分子式: C31H33N3O6
• 平均质量: 543.61022
• 单一同位素质量: 543.23693579
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1cc(c(cc1)OC)OC)/C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H33N3O6/c1-34-19-22(23-8-6-7-9-25(23)34)17-24(33-30(35)21-11-13-27(38-3)29(18-21)40-5)31(36)32-15-14-20-10-12-26(37-2)28(16-20)39-4/h6-13,16-19H,14-15H2,1-5H3,(H,32,36)(H,33,35)/b24-17-
• InChIKey: FNAVWNBEKSWIJW-ULJHMMPZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248568
• PubChem CID: 16397888

理论计算性质

• Acid pKa: 12.951044
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.774885
• LogD (pH = 7.4): 3.7748883
• Log P: 3.7748895
• 摩尔折射率: 154.7216 cm^3
• 极化性: 59.62785 Å^3
• 极化表面积: 100.05 Å^2
• 可自由旋转的化学键: 11
• 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