N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-methylethanediamide

• ChemBase编号: 220093
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(c(NC(=O)C(=O)NC)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-21-19(26)20(27)24-17-9-5-3-7-15(17)18(25)22-11-10-13-12-23-16-8-4-2-6-14(13)16/h2-9,12,23H,10-11H2,1H3,(H,21,26)(H,22,25)(H,24,27)
• InChIKey: ZUUZZLQJNDNGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-methylethanediamide
• IUPAC传统名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-methylethanediamide

登记号

• PubChem SID: 164276003
• PubChem CID: 17571945

理论计算性质

• Acid pKa: 10.431558
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.4234915
• LogD (pH = 7.4): 2.423113
• Log P: 2.4234965
• 摩尔折射率: 103.864 cm^3
• 极化性: 39.564587 Å^3
• 极化表面积: 103.09 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