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

• ChemBase编号: 192541
• 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)c1c(OC)cccc1)/C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)/C(=C/c2cn(c3c2cccc3)C)/NC(=O)c2ccccc2OC)ccc1OC
• InChI: InChI=1S/C30H31N3O5/c1-33-19-21(22-9-5-7-11-25(22)33)18-24(32-29(34)23-10-6-8-12-26(23)36-2)30(35)31-16-15-20-13-14-27(37-3)28(17-20)38-4/h5-14,17-19H,15-16H2,1-4H3,(H,31,35)(H,32,34)/b24-18-
• InChIKey: CSWBFRCMPIMILB-MOHJPFBDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248451
• PubChem CID: 1608561

理论计算性质

• Acid pKa: 10.964041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9325547
• LogD (pH = 7.4): 3.9324558
• Log P: 3.9325607
• 摩尔折射率: 148.2584 cm^3
• 极化性: 57.11459 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