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

• ChemBase编号: 219789
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(c(NC(=O)C(=O)NCCO)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: OCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H22N4O4/c26-12-11-23-20(28)21(29)25-18-8-4-2-6-16(18)19(27)22-10-9-14-13-24-17-7-3-1-5-15(14)17/h1-8,13,24,26H,9-12H2,(H,22,27)(H,23,28)(H,25,29)
• InChIKey: KIMLVBQLUMMZKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275699
• PubChem CID: 17571676

理论计算性质

• Acid pKa: 10.417484
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.7333894
• LogD (pH = 7.4): 1.7329991
• Log P: 1.7333944
• 摩尔折射率: 110.1563 cm^3
• 极化性: 42.031246 Å^3
• 极化表面积: 123.32 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