N-[2-(1H-indol-3-yl)ethyl]-3-[(6-methoxy-1H-indol-2-yl)formamido]propanamide

• ChemBase编号: 221021
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1([nH]c2c(c1)ccc(c2)OC)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c1-30-17-7-6-15-12-21(27-20(15)13-17)23(29)25-11-9-22(28)24-10-8-16-14-26-19-5-3-2-4-18(16)19/h2-7,12-14,26-27H,8-11H2,1H3,(H,24,28)(H,25,29)
• InChIKey: ODYZROVXXAPQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-3-[(6-methoxy-1H-indol-2-yl)formamido]propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-[(6-methoxy-1H-indol-2-yl)formamido]propanamide

登记号

• PubChem SID: 164276931
• PubChem CID: 42507140

理论计算性质

• Acid pKa: 12.309382
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1522796
• LogD (pH = 7.4): 2.152275
• Log P: 2.1522799
• 摩尔折射率: 115.4173 cm^3
• 极化性: 46.11344 Å^3
• 极化表面积: 99.01 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