N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide

• ChemBase编号: 221132
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c1-28-21-8-7-18(31-2)13-17(21)14-22(28)24(30)26-12-10-23(29)25-11-9-16-15-27-20-6-4-3-5-19(16)20/h3-8,13-15,27H,9-12H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: UYFZGMYCNDQMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-[(5-methoxy-1-methylindol-2-yl)formamido]propanamide

登记号

• PubChem SID: 164277042
• PubChem CID: 42507257

理论计算性质

• Acid pKa: 15.446231
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3759558
• LogD (pH = 7.4): 2.3759558
• Log P: 2.3759558
• 摩尔折射率: 120.314 cm^3
• 极化性: 47.876232 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