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

• ChemBase编号: 218782
• 分子式: C20H17ClN4O2
• 平均质量: 380.82758
• 单一同位素质量: 380.10400348
• SMILES: C(=O)(C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccc3c(c1)cc[nH]3)c[nH]2
• InChI: InChI=1S/C20H17ClN4O2/c21-14-1-3-18-16(10-14)13(11-24-18)6-8-23-19(26)20(27)25-15-2-4-17-12(9-15)5-7-22-17/h1-5,7,9-11,22,24H,6,8H2,(H,23,26)(H,25,27)
• InChIKey: AVGIEKXENZINDW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274692
• PubChem CID: 16408729

理论计算性质

• Acid pKa: 11.120547
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.401986
• LogD (pH = 7.4): 3.4019086
• Log P: 3.4019868
• 摩尔折射率: 105.7802 cm^3
• 极化性: 41.9605 Å^3
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 5
• 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