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

• ChemBase编号: 188429
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](NC(=O)OCC)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CCOC(=O)N[C@@H](C(=O)NCCc1c[nH]c2c1cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O3/c1-2-31-24(30)28-22(13-17-15-27-21-10-6-4-8-19(17)21)23(29)25-12-11-16-14-26-20-9-5-3-7-18(16)20/h3-10,14-15,22,26-27H,2,11-13H2,1H3,(H,25,29)(H,28,30)/t22-/m1/s1
• InChIKey: PNAILTGHJOXBES-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244339
• PubChem CID: 1781060

理论计算性质

• Acid pKa: 13.754632
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.4999526
• LogD (pH = 7.4): 3.4999523
• Log P: 3.4999526
• 摩尔折射率: 119.1918 cm^3
• 极化性: 48.18882 Å^3
• 极化表面积: 99.01 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