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

• ChemBase编号: 220002
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(NC(=O)C(=O)N)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N4O3/c20-17(24)19(26)23-16-8-4-2-6-14(16)18(25)21-10-9-12-11-22-15-7-3-1-5-13(12)15/h1-8,11,22H,9-10H2,(H2,20,24)(H,21,25)(H,23,26)
• InChIKey: GZRFYFIHBLWQND-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275912
• PubChem CID: 17571866

理论计算性质

• Acid pKa: 10.443895
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.1998158
• LogD (pH = 7.4): 2.1994512
• Log P: 2.1998203
• 摩尔折射率: 98.9673 cm^3
• 极化性: 37.723434 Å^3
• 极化表面积: 117.08 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