N-[2-(1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethanediamide

• ChemBase编号: 218617
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c[nH]c3c1cccc3)cccc2)C
• Canonical SMILES: O=C(C(=O)NC1C(=O)N(c2c1cccc2)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c1-25-17-9-5-3-7-15(17)18(21(25)28)24-20(27)19(26)22-11-10-13-12-23-16-8-4-2-6-14(13)16/h2-9,12,18,23H,10-11H2,1H3,(H,22,26)(H,24,27)
• InChIKey: ZJNRCERZYDWJAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-3H-indol-3-yl)ethanediamide

登记号

• PubChem SID: 164274527
• PubChem CID: 16408569

理论计算性质

• Acid pKa: 11.62163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.4211463
• LogD (pH = 7.4): 1.4211234
• Log P: 1.4211465
• 摩尔折射率: 104.1082 cm^3
• 极化性: 40.88933 Å^3
• 极化表面积: 94.3 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