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

• ChemBase编号: 192391
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1cc(c(cc1)OC)OC)/C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N/C(=C\c1cn(c2c1cccc2)C)/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H30N4O4/c1-35-19-22(24-9-5-7-11-27(24)35)16-26(34-30(36)20-12-13-28(38-2)29(17-20)39-3)31(37)32-15-14-21-18-33-25-10-6-4-8-23(21)25/h4-13,16-19,33H,14-15H2,1-3H3,(H,32,37)(H,34,36)/b26-16-
• InChIKey: RTSZDQIXZIBXIX-QQXSKIMKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248301
• PubChem CID: 5541056

理论计算性质

• Acid pKa: 12.95311
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.188989
• LogD (pH = 7.4): 4.188993
• Log P: 4.188994
• 摩尔折射率: 152.8817 cm^3
• 极化性: 59.824265 Å^3
• 极化表面积: 97.38 Å^2
• 可自由旋转的化学键: 9
• 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