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

• ChemBase编号: 218816
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)NCc1cc(OC)ccc1)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)CNC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H26N4O4/c1-32-18-6-4-5-16(13-18)14-26-22(29)10-9-21-23(30)28(24(31)27-21)12-11-17-15-25-20-8-3-2-7-19(17)20/h2-8,13,15,21,25H,9-12,14H2,1H3,(H,26,29)(H,27,31)/t21-/m0/s1
• InChIKey: JDNMPDGJGMTDKK-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274726
• PubChem CID: 16408763

理论计算性质

• Acid pKa: 11.81407
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0845003
• LogD (pH = 7.4): 2.084484
• Log P: 2.0845008
• 摩尔折射率: 119.4759 cm^3
• 极化性: 47.106834 Å^3
• 极化表面积: 103.53 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