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

• ChemBase编号: 220368
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(c(NC(=O)C(=O)NCC=C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-2-12-23-21(28)22(29)26-19-10-6-4-8-17(19)20(27)24-13-11-15-14-25-18-9-5-3-7-16(15)18/h2-10,14,25H,1,11-13H2,(H,23,28)(H,24,27)(H,26,29)
• InChIKey: WHSZCJYHLPMLHS-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'-(prop-2-en-1-yl)ethanediamide
• IUPAC传统名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-(prop-2-en-1-yl)ethanediamide

登记号

• PubChem SID: 164276278
• PubChem CID: 17572185

理论计算性质

• Acid pKa: 10.42127
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.1547413
• LogD (pH = 7.4): 3.154354
• Log P: 3.1547463
• 摩尔折射率: 113.0267 cm^3
• 极化性: 43.00766 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 8
• 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