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

• ChemBase编号: 220085
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(c(NC(=O)C(=O)NCC(=O)NC(C)C)cccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(NC(=O)CNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H27N5O4/c1-15(2)28-21(30)14-27-23(32)24(33)29-20-10-6-4-8-18(20)22(31)25-12-11-16-13-26-19-9-5-3-7-17(16)19/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,25,31)(H,27,32)(H,28,30)(H,29,33)
• InChIKey: WQTWACJGBHOKDQ-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'-{[(propan-2-yl)carbamoyl]methyl}ethanediamide
• IUPAC传统名: N-(2-{[2-(1H-indol-3-yl)ethyl]carbamoyl}phenyl)-N'-[(isopropylcarbamoyl)methyl]ethanediamide

登记号

• PubChem SID: 164275995
• PubChem CID: 17571937

理论计算性质

• Acid pKa: 10.39591
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 2.091591
• LogD (pH = 7.4): 2.091182
• Log P: 2.0915961
• 摩尔折射率: 125.8349 cm^3
• 极化性: 48.145813 Å^3
• 极化表面积: 132.19 Å^2
• 可自由旋转的化学键: 9
• 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