N-(2-ethylhexyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

• ChemBase编号: 219740
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCC(CC)CCCC)CCc1c[nH]c2c1cccc2
• Canonical SMILES: CCCCC(CNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2)CC
• InChI: InChI=1S/C24H34N4O3/c1-3-5-8-17(4-2)15-26-22(29)12-11-21-23(30)28(24(31)27-21)14-13-18-16-25-20-10-7-6-9-19(18)20/h6-7,9-10,16-17,21,25H,3-5,8,11-15H2,1-2H3,(H,26,29)(H,27,31)/t17?,21-/m0/s1
• InChIKey: HWQGTKVQVVSWPY-LFABVHOISA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethylhexyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
• IUPAC传统名: N-(2-ethylhexyl)-3-[(4S)-1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide

登记号

• PubChem SID: 164275650
• PubChem CID: 16409632

理论计算性质

• Acid pKa: 12.144976
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5402753
• LogD (pH = 7.4): 3.540269
• Log P: 3.5402768
• 摩尔折射率: 120.5483 cm^3
• 极化性: 47.888603 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 12
• 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