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

• ChemBase编号: 192378
• 分子式: C29H25ClN4O2
• 平均质量: 496.9874
• 单一同位素质量: 496.16660374
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(Cl)cccc1)/C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1Cl)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H25ClN4O2/c1-34-18-20(22-9-4-7-13-27(22)34)16-26(33-28(35)23-10-2-5-11-24(23)30)29(36)31-15-14-19-17-32-25-12-6-3-8-21(19)25/h2-13,16-18,32H,14-15H2,1H3,(H,31,36)(H,33,35)/b26-16-
• InChIKey: ZHQZCEAHUKXLKR-QQXSKIMKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248288
• PubChem CID: 1604166

理论计算性质

• Acid pKa: 10.41289
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.1083717
• LogD (pH = 7.4): 5.108008
• Log P: 5.1083813
• 摩尔折射率: 144.7601 cm^3
• 极化性: 56.67432 Å^3
• 极化表面积: 78.92 Å^2
• 可自由旋转的化学键: 7
• 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