N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase编号: 224314
• 分子式: C23H21N5O3
• 平均质量: 415.44454
• 单一同位素质量: 415.16443956
• SMILES: c1(C(=O)c2cc(NC(=O)C(=O)NCCc3c[nH]c4c3cccc4)ccc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C23H21N5O3/c1-28-12-11-24-21(28)20(29)15-5-4-6-17(13-15)27-23(31)22(30)25-10-9-16-14-26-19-8-3-2-7-18(16)19/h2-8,11-14,26H,9-10H2,1H3,(H,25,30)(H,27,31)
• InChIKey: XQHXMQXVUCZNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-[3-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

登记号

• PubChem SID: 164280224
• PubChem CID: 51052286

理论计算性质

• Acid pKa: 11.058366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6254623
• LogD (pH = 7.4): 2.6409905
• Log P: 2.641284
• 摩尔折射率: 117.7931 cm^3
• 极化性: 45.12212 Å^3
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 7
• 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