3-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220529
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: n1(c(cc2c1cc(cc2OC)OC)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H28N4O4/c1-29-21-12-17(32-2)13-23(33-3)19(21)14-22(29)25(31)27-11-9-24(30)26-10-8-16-15-28-20-7-5-4-6-18(16)20/h4-7,12-15,28H,8-11H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: IGWMGTGRNCEPCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164276439
• PubChem CID: 17572329

理论计算性质

• Acid pKa: 15.355486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2182846
• LogD (pH = 7.4): 2.2182846
• Log P: 2.2182846
• 摩尔折射率: 126.7772 cm^3
• 极化性: 50.38294 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