3-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220544
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1ccc(c2c1n(C)c(c2)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C25H28N4O4/c1-29-20(14-18-21(32-2)8-9-22(33-3)24(18)29)25(31)27-13-11-23(30)26-12-10-16-15-28-19-7-5-4-6-17(16)19/h4-9,14-15,28H,10-13H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: SLNDOCDIFDCUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276454
• PubChem CID: 17572340

理论计算性质

• Acid pKa: 15.328397
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2182844
• LogD (pH = 7.4): 2.2182846
• Log P: 2.2182846
• 摩尔折射率: 126.7772 cm^3
• 极化性: 50.389 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds