N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 222132
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cccc3c1cc[nH]3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-14-5-6-18-16(11-14)13(12-24-18)7-9-23-20(26)21(27)25-19-4-2-3-17-15(19)8-10-22-17/h2-6,8,10-12,22,24H,7,9H2,1H3,(H,23,26)(H,25,27)
• InChIKey: SMJOTCGFEHQJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-(1H-indol-4-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164278042
• PubChem CID: 39377686

理论计算性质

• Acid pKa: 10.7912245
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6402688
• LogD (pH = 7.4): 2.6401033
• Log P: 2.6402707
• 摩尔折射率: 107.4386 cm^3
• 极化性: 42.62725 Å^3
• 极化表面积: 99.01 Å^2
• 可自由旋转的化学键: 6
• 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