N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 222226
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc3c(c1)[nH]cc3)c[nH]2
• InChI: InChI=1S/C21H20N4O3/c1-28-16-4-5-18-17(11-16)14(12-24-18)7-9-23-20(26)21(27)25-15-3-2-13-6-8-22-19(13)10-15/h2-6,8,10-12,22,24H,7,9H2,1H3,(H,23,26)(H,25,27)
• InChIKey: SSJRSIOXZWHSTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide
• IUPAC传统名: N-(1H-indol-6-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

登记号

• PubChem SID: 164278136
• PubChem CID: 39377820

理论计算性质

• Acid pKa: 11.063181
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.6402698
• LogD (pH = 7.4): 2.6401813
• Log P: 2.6402707
• 摩尔折射率: 107.4386 cm^3
• 极化性: 42.624737 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