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

• ChemBase编号: 192239
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1c(OC)cccc1)/C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1C(=O)N/C(=C\c1cn(c2c1cccc2)C)/C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H28N4O3/c1-34-19-21(23-10-4-7-13-27(23)34)17-26(33-29(35)24-11-5-8-14-28(24)37-2)30(36)31-16-15-20-18-32-25-12-6-3-9-22(20)25/h3-14,17-19,32H,15-16H2,1-2H3,(H,31,36)(H,33,35)/b26-17-
• InChIKey: AIRRUQUTTVZPPR-ONUIUJJFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248149
• PubChem CID: 1635368

理论计算性质

• Acid pKa: 10.964055
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.346659
• LogD (pH = 7.4): 4.34656
• Log P: 4.3466654
• 摩尔折射率: 146.4185 cm^3
• 极化性: 57.332634 Å^3
• 极化表面积: 88.15 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